부산대학교 도서관

Otun O; Institut de Génomique Fonctionnelle, University of Montpellier, CNRS, INSERM, Montpellier Cedex 5 34094, France.; Aljamous C; Institut de Génomique Fonctionnelle, University of Montpellier, CNRS, INSERM, Montpellier Cedex 5 34094, France.; Del Nero E; Institut de Génomique Fonctionnelle, University of Montpellier, CNRS, INSERM, Montpellier Cedex 5 34094, France.; Arimont-Segura M; Department of Medicinal Chemistry, Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, Amsterdam 1081 HV, The Netherlands.; Bosma R; Department of Medicinal Chemistry, Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, Amsterdam 1081 HV, The Netherlands.; Zarzycka B; Department of Medicinal Chemistry, Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, Amsterdam 1081 HV, The Netherlands.; Girbau T; Institut de Génomique Fonctionnelle, University of Montpellier, CNRS, INSERM, Montpellier Cedex 5 34094, France.; Leyrat C; Institut de Génomique Fonctionnelle, University of Montpellier, CNRS, INSERM, Montpellier Cedex 5 34094, France.; de Graaf C; Department of Medicinal Chemistry, Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, Amsterdam 1081 HV, The Netherlands.; Leurs R; Department of Medicinal Chemistry, Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, Amsterdam 1081 HV, The Netherlands.; Durroux T; Institut de Génomique Fonctionnelle, University of Montpellier, CNRS, INSERM, Montpellier Cedex 5 34094, France.; Granier S; Institut de Génomique Fonctionnelle, University of Montpellier, CNRS, INSERM, Montpellier Cedex 5 34094, France.; Cong X; Institut de Génomique Fonctionnelle, University of Montpellier, CNRS, INSERM, Montpellier Cedex 5 34094, France.; Bechara C; Institut de Génomique Fonctionnelle, University of Montpellier, CNRS, INSERM, Montpellier Cedex 5 34094, France.; Institut Universitaire de France, Paris 75005, France.

Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc Natl Acad Sci U S A Subsets: MEDLINE

Thomas M; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK. morganthomas263@gmail.com.; O'Boyle NM; Computational Chemistry, Nxera Pharma, Steinmetz Building, Granta Park, Great Abington, Cambridge, CB21 6DG, UK.; Bender A; Centre for Molecular Informatics, Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK.; De Graaf C; Computational Chemistry, Nxera Pharma, Steinmetz Building, Granta Park, Great Abington, Cambridge, CB21 6DG, UK.

Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946 (Print) Linking ISSN: 17582946 NLM ISO Abbreviation: J Cheminform Subsets: PubMed not MEDLINE

Zarca AM; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Adlere I; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Viciano CP; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Arimont-Segura M; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Meyrath M; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Simon IA; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Bebelman JP; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Laan D; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Custers HGJ; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Janssen E; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Versteegh KL; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Buzink MCML; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Nesheva DN; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Bosma R; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; de Esch IJP; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Vischer HF; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Wijtmans M; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Szpakowska M; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Chevigné A; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Hoffmann C; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; de Graaf C; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Zarzycka BA; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Windhorst AD; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Smit MJ; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.).; Leurs R; Department of Medicinal Chemistry (A.M.Z., M.A.-S., I.A.S., J.P.B., H.G.J.C., K.L.V., M.C.M.L.B., D.N.N., R.B., I.J.P.dE., H.F.V., M.W., C.dG., B.A.Z., M.J.S., R.L.) and Department of Chemistry & Pharmaceutical Sciences (E.J.), Amsterdam Institute for Molecular Life Sciences, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, 1081 HV Amsterdam, Netherlands; Griffin Discoveries BV, Amsterdam, Netherlands (I.A., I.J.P.dE., R.L.); Bio-Imaging-Center/Rudolf-Virchow-Zentrum, Institut für Pharmakologie, Versbacher Strasse 9, 97078 Würzburg, Germany (C.P.V., C.H.); Institute for Molecular Cell Biology, CMB - Center for Molecular Biomedicine, University Hospital Jena, Friedrich Schiller University Jena, Jena, Germany (C.P.V., C.H.); Immuno-Pharmacology and Interactomics, Department of Infection and Immunity, Luxembourg Institute of Health, 29, rue Henri Koch, L-4354, Esch-sur-Alzette, Luxembourg (M.M., M.S., A.C.); and Department of Radiology and Nuclear Medicine, VU University Medical Center Amsterdam, Netherlands (D.L., A.D.W.) r.leurs@vu.nl.

Publisher: American Society for Pharmacology and Experimental Therapeutics Country of Publication: United States NLM ID: 0035623 Publication Model: Electronic Cited Medium: Internet ISSN: 1521-0111 (Electronic) Linking ISSN: 0026895X NLM ISO Abbreviation: Mol Pharmacol Subsets: MEDLINE

López X; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, C. Marcel·lí Domingo 1, 43007 Tarragona, Spain.; Sánchez-Mansilla A; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, C. Marcel·lí Domingo 1, 43007 Tarragona, Spain.; Sousa C; Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional, Universitat de Barcelona, C. Martí i Franquès, 08028 Barcelona, Spain.; Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States.; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35487-0336, United States.; Broer R; Zernike Institute of Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, Netherlands.; de Graaf C; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, C. Marcel·lí Domingo 1, 43007 Tarragona, Spain.; ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain.

Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE; MEDLINE

Dekkers S; Biodiscovery Institute, School of Pharmacy, University of Nottingham, Nottingham NG7 2RD, United Kingdom.; Comez D; Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands NG7 2UH, United Kingdom.; Division of Physiology, Pharmacology & Neuroscience, Medical School, University of Nottingham, Nottingham NG7 2UH, U.K.; Karsai N; Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands NG7 2UH, United Kingdom.; Division of Physiology, Pharmacology & Neuroscience, Medical School, University of Nottingham, Nottingham NG7 2UH, U.K.; Arimont-Segura M; Division of Medicinal Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, Amsterdam 1081 HZ, The Netherlands.; Canals M; Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands NG7 2UH, United Kingdom.; Division of Physiology, Pharmacology & Neuroscience, Medical School, University of Nottingham, Nottingham NG7 2UH, U.K.; Caspar B; Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands NG7 2UH, United Kingdom.; Division of Physiology, Pharmacology & Neuroscience, Medical School, University of Nottingham, Nottingham NG7 2UH, U.K.; de Graaf C; Division of Medicinal Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, Amsterdam 1081 HZ, The Netherlands.; Kilpatrick LE; Biodiscovery Institute, School of Pharmacy, University of Nottingham, Nottingham NG7 2RD, United Kingdom.; Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands NG7 2UH, United Kingdom.; Leurs R; Division of Medicinal Chemistry, Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1108, Amsterdam 1081 HZ, The Netherlands.; Kellam B; Biodiscovery Institute, School of Pharmacy, University of Nottingham, Nottingham NG7 2RD, United Kingdom.; Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands NG7 2UH, United Kingdom.; Hill SJ; Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands NG7 2UH, United Kingdom.; Division of Physiology, Pharmacology & Neuroscience, Medical School, University of Nottingham, Nottingham NG7 2UH, U.K.; Briddon SJ; Centre of Membrane Proteins and Receptors, University of Birmingham and University of Nottingham, The Midlands NG7 2UH, United Kingdom.; Division of Physiology, Pharmacology & Neuroscience, Medical School, University of Nottingham, Nottingham NG7 2UH, U.K.; Stocks MJ; Biodiscovery Institute, School of Pharmacy, University of Nottingham, Nottingham NG7 2RD, United Kingdom.

Publisher: American Chemical Society Country of Publication: United States NLM ID: 101521073 Publication Model: eCollection Cited Medium: Print ISSN: 1948-5875 (Print) Linking ISSN: 19485875 NLM ISO Abbreviation: ACS Med Chem Lett Subsets: PubMed not MEDLINE

Sousa C; Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional, Universitat de Barcelona, 08028 Barcelona, Spain.; Sánchez-Mansilla A; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, 43007 Tarragona, Spain.; Broer R; Zernike Institute of Advanced Materials, University of Groningen, 9747 AG Groningen, The Netherlands.; Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States.; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35487-0336, United States.; de Graaf C; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, 43007 Tarragona, Spain.; ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain.

Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: PubMed not MEDLINE; MEDLINE

Papadourakis M; Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece.; Sinenka H; Institut de Chimie de Strasbourg, UMR7177, CNRS, Université de Strasbourg, F-67083 Strasbourg Cedex, France.; Matricon P; Sosei Heptares, Steinmetz Building, Granta Park, Great Abington, Cambridge CB21 6DG, United Kingdom.; Hénin J; Laboratoire de Biochimie Théorique UPR 9080, CNRS and Université Paris Cité, 75005 Paris, France.; Brannigan G; Center for Computational and Integrative Biology, Rutgers University-Camden, Camden, New Jersey 08103, United States of America.; Department of Physics, Rutgers University-Camden, Camden, New Jersey 08102, United States of America.; Pérez-Benito L; CADD, In Silico Discovery, Janssen Research & Development, Turnhoutseweg 30, 2340 Beerse, Belgium.; Pande V; CADD, In Silico Discovery, Janssen Research & Development, Turnhoutseweg 30, 2340 Beerse, Belgium.; van Vlijmen H; CADD, In Silico Discovery, Janssen Research & Development, Turnhoutseweg 30, 2340 Beerse, Belgium.; de Graaf C; Sosei Heptares, Steinmetz Building, Granta Park, Great Abington, Cambridge CB21 6DG, United Kingdom.; Deflorian F; Sosei Heptares, Steinmetz Building, Granta Park, Great Abington, Cambridge CB21 6DG, United Kingdom.; Tresadern G; CADD, In Silico Discovery, Janssen Research & Development, Turnhoutseweg 30, 2340 Beerse, Belgium.; Cecchini M; Institut de Chimie de Strasbourg, UMR7177, CNRS, Université de Strasbourg, F-67083 Strasbourg Cedex, France.; Cournia Z; Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, 11527 Athens, Greece.

Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

Li Manni G; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.; Fdez Galván I; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.; Alavi A; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.; Aleotti F; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy.; Aquilante F; Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.; Autschbach J; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.; Avagliano D; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy.; Baiardi A; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.; Bao JJ; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Battaglia S; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.; Birnoschi L; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.; Blanco-González A; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.; Bokarev SI; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.; Chemistry Department, School of Natural Sciences, Technical University of Munich, Lichtenbergstr. 4, 85748 Garching, Germany.; Broer R; Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands.; Cacciari R; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.; Calio PB; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.; Carlson RK; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Carvalho Couto R; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.; Cerdán L; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.; Instituto de Óptica (IO-CSIC), Consejo Superior de Investigaciones Científicas, 28006, Madrid, Spain.; Chibotaru LF; Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium.; Chilton NF; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.; Church JR; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.; Conti I; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy.; Coriani S; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark.; Cuéllar-Zuquin J; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.; Daoud RE; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.; Dattani N; HPQC Labs, Waterloo, N2T 2K9 Ontario Canada.; HPQC College, Waterloo, N2T 2K9 Ontario Canada.; Decleva P; Istituto Officina dei Materiali IOM-CNR and Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, I-34121 Trieste, Italy.; de Graaf C; Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain.; ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain.; Delcey MG; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden.; De Vico L; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.; Dobrautz W; Chalmers University of Technology, Department of Chemistry and Chemical Engineering, 41296 Gothenburg, Sweden.; Dong SS; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry and Chemical Biology, Department of Physics, and Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, United States.; Feng R; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.; Department of Chemistry, Fudan University, Shanghai 200433, China.; Ferré N; Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France.; Filatov Gulak M; Department of Chemistry, Kyungpook National University, Daegu 702-701, South Korea.; Gagliardi L; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.; Garavelli M; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy.; González L; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.; Guan Y; State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.; Guo M; SSRL, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States.; Hennefarth MR; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.; Hermes MR; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.; Hoyer CE; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.; Huix-Rotllant M; Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France.; Jaiswal VK; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy.; Kaiser A; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.; Kaliakin DS; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.; Khamesian M; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.; King DS; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.; Kochetov V; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.; Krośnicki M; Institute of Theoretical Physics and Astrophysics, Faculty of Mathematics, Physics and Informatics, University of Gdańsk, ul Wita Stwosza 57, 80-952, Gdańsk, Poland.; Kumaar AA; HPQC Labs, Waterloo, N2T 2K9 Ontario Canada.; Larsson ED; Division of Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, SE-22100, Lund, Sweden.; Lehtola S; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, United States.; Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 University of Helsinki, Finland.; Lepetit MB; Condensed Matter Theory Group, Institut Néel, CNRS UPR 2940, 38042 Grenoble, France.; Theory Group, Institut Laue Langevin, 38042 Grenoble, France.; Lischka H; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, United States.; López Ríos P; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.; Lundberg M; Department of Chemistry - Ångström Laboratory, Uppsala University, SE-75120 Uppsala, Sweden.; Ma D; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Mai S; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.; Marquetand P; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.; Merritt ICD; Nantes Université, CNRS, CEISAM, UMR 6230, F-44000 Nantes, France.; Montorsi F; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy.; Mörchen M; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.; Nenov A; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy.; Nguyen VHA; Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore.; Nishimoto Y; Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan.; Oakley MS; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Olivucci M; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.; Oppel M; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.; Padula D; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy.; Pandharkar R; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.; Phung QM; Department of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8602, Japan.; Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8601, Japan.; Plasser F; Department of Chemistry, Loughborough University, Loughborough, LE11 3TU, U.K.; Raggi G; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.; Quantum Materials and Software LTD, 128 City Road, London, EC1V 2NX, United Kingdom.; Rebolini E; Scientific Computing Group, Institut Laue Langevin, 38042 Grenoble, France.; Reiher M; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland.; Rivalta I; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy.; Roca-Sanjuán D; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.; Romig T; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.; Safari AA; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.; Sánchez-Mansilla A; Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain.; Sand AM; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, United States.; Schapiro I; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.; Scott TR; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.; Department of Chemistry, University of California, Irvine, California 92697, United States.; Segarra-Martí J; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.; Segatta F; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy.; Sergentu DC; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.; Laboratory RA-03, RECENT AIR, A. I. Cuza University of Iaşi, RA-03 Laboratory (RECENT AIR), Iaşi 700506, Romania.; Sharma P; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Shepard R; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA.; Shu Y; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Staab JK; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K.; Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States.; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35487-0336, United States.; Sørensen LK; University Library, University of Southern Denmark, DK-5230 Odense M, Denmark.; Tenorio BNC; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark.; Truhlar DG; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Ungur L; Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore.; Vacher M; Nantes Université, CNRS, CEISAM, UMR 6230, F-44000 Nantes, France.; Veryazov V; Division of Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, SE-22100, Lund, Sweden.; Voß TA; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.; Weser O; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.; Wu D; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Yang X; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.; Yarkony D; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States.; Zhou C; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Zobel JP; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria.; Lindh R; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.; Uppsala Center for Computational Chemistry (UC3), Uppsala University, PO Box 576, SE-751 23 Uppsala. Sweden.

Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: PubMed not MEDLINE; MEDLINE

Yan Y; College of Chemistry, Chemical Engineering and Materials Science, and State Key Laboratory of Radiation Medicine and Protection, Soochow University, Suzhou, Jiangsu, 215123, P. R. China.; Abella L; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel·lí Domingo 1, 43007, Tarragona, Spain.; Sun R; Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Rare Earth Material Chemistry and Application, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, P. R. China.; Fang YH; Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Rare Earth Material Chemistry and Application, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, P. R. China.; Roselló Y; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel·lí Domingo 1, 43007, Tarragona, Spain.; Shen Y; College of Chemistry, Chemical Engineering and Materials Science, and State Key Laboratory of Radiation Medicine and Protection, Soochow University, Suzhou, Jiangsu, 215123, P. R. China.; Jin M; College of Chemistry, Chemical Engineering and Materials Science, and State Key Laboratory of Radiation Medicine and Protection, Soochow University, Suzhou, Jiangsu, 215123, P. R. China.; Rodríguez-Fortea A; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel·lí Domingo 1, 43007, Tarragona, Spain.; de Graaf C; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel·lí Domingo 1, 43007, Tarragona, Spain.; ICREA, Pg. Lluís Companys 23, 08010, Barcelona, Spain.; Meng Q; College of Chemistry, Chemical Engineering and Materials Science, and State Key Laboratory of Radiation Medicine and Protection, Soochow University, Suzhou, Jiangsu, 215123, P. R. China.; Yao YR; College of Chemistry, Chemical Engineering and Materials Science, and State Key Laboratory of Radiation Medicine and Protection, Soochow University, Suzhou, Jiangsu, 215123, P. R. China. yryao@ustc.edu.cn.; Department of Materials Science and Engineering, University of Science and Technology of China, Hefei, 230026, P. R. China. yryao@ustc.edu.cn.; Echegoyen L; Department of Chemistry, University of Texas at El Paso, 500 W University Avenue, El Paso, TX, 79968, USA.; Wang BW; Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Rare Earth Material Chemistry and Application, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, P. R. China. wangbw@pku.edu.cn.; Gao S; Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Rare Earth Material Chemistry and Application, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, P. R. China.; Poblet JM; Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel·lí Domingo 1, 43007, Tarragona, Spain. josepmaria.poblet@urv.cat.; Chen N; College of Chemistry, Chemical Engineering and Materials Science, and State Key Laboratory of Radiation Medicine and Protection, Soochow University, Suzhou, Jiangsu, 215123, P. R. China. chenning@suda.edu.cn.

Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: PubMed not MEDLINE; MEDLINE

Bender A; Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK. Electronic address: ab454@cam.ac.uk.; de Graaf C; Sosei Heptares, Steinmetz Building, Granta Park, Great Abington, Cambridge CB21 6DG, UK. Electronic address: Chris.DeGraaf@SoseiHeptares.com.; O'Boyle NM; Sosei Heptares, Steinmetz Building, Granta Park, Great Abington, Cambridge CB21 6DG, UK. Electronic address: Noel.O'Boyle@SoseiHeptares.com.

Publisher: Elsevier Science Country of Publication: England NLM ID: 9107784 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1879-033X (Electronic) Linking ISSN: 0959440X NLM ISO Abbreviation: Curr Opin Struct Biol Subsets: MEDLINE