부산대학교 도서관

Evans, Matthew L.; Bergsma, Johan; Merkys, Andrius; Andersen, Casper W.; Andersson, Oskar B.; Beltrán, Daniel; Blokhin, Evgeny; Boland, Tara M.; Balderas, Rubén Castañeda; Choudhary, Kamal; Díaz, Alberto Díaz; García, Rodrigo Domínguez; Eckert, Hagen; Eimre, Kristjan; Montero, María Elena Fuentes; Krajewski, Adam M.; Mortensen, Jens Jørgen; Duarte, José Manuel Nápoles; Pietryga, Jacob; Qi, Ji; Carrillo, Felipe de Jesús Trejo; Vaitkus, Antanas; Yu, Jusong; Zettel, Adam; de Castro, Pedro Baptista; Carlsson, Johan; Cerqueira, Tiago F. T.; Divilov, Simon; Hajiyani, Hamidreza; Hanke, Felix; Jose, Kevin; Oses, Corey; Riebesell, Janosh; Schmidt, Jonathan; Winston, Donald; Xie, Christen; Yang, Xiaoyu; Bonella, Sara; Botti, Silvana; Curtarolo, Stefano; Draxl, Claudia; Cobas, Luis Edmundo Fuentes; Hospital, Adam; Liu, Zi-Kui; Marques, Miguel A. L.; Marzari, Nicola; Morris, Andrew J.; Ong, Shyue Ping; Orozco, Modesto; Persson, Kristin A.; Thygesen, Kristian S.; Wolverton, Chris; Scheidgen, Markus; Toher, Cormac; Conduit, Gareth J.; Pizzi, Giovanni; Gražulis, Saulius; Rignanese, Gian-Marco; Armiento, Rickard

Digital Discovery, 2024, 3, 1509-1533

Zubrienė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Kurtenoka M; Department of Organic Chemistry, Latvian Institute of Organic Synthesis, Aizkraukles 21, Riga, LV-1006, Latvia.; Paketurytė-Latvė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Leitans J; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga, 1067, Latvia.; Manakova E; Department of Protein-DNA Interactions, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Žvirblis M; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Kazaks A; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga, 1067, Latvia.; Eimonta V; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga, 1067, Latvia.; Tars K; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga, 1067, Latvia.; Gražulis S; Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Petrauskas V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Matulienė J; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Dudutienė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Shubin K; Department of Organic Chemistry, Latvian Institute of Organic Synthesis, Aizkraukles 21, Riga, LV-1006, Latvia. kir101@osi.lv.; Matulis D; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania. daumantas.matulis@bti.vu.lt.

Publisher: Springer Verlag and the European Biophysical Societies Association Country of Publication: Germany NLM ID: 8409413 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1432-1017 (Electronic) Linking ISSN: 01757571 NLM ISO Abbreviation: Eur Biophys J Subsets: MEDLINE; In Process

Cahay, M.; Fairchild, S. B.; Grazulis, L.; Murray, P. T.; Back, T. C.; Boolchand, P.; Semet, V.; Binh, V. T.; Wu, X.; Poitras, D.; Lockwood, D. J.; Yu, F.; Kuppa, V.

Vaškevičius A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Baronas D; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Leitans J; Latvian Biomedical Research and Study Centre, Riga, Latvia.; Kvietkauskaitė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Rukšėnaitė A; Department of Biological DNA Modification, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Manakova E; Department of Protein - DNA Interactions, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Toleikis Z; Sector of Biocatalysis, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Kaupinis A; Proteomics Center, Institute of Biochemistry, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Kazaks A; Latvian Biomedical Research and Study Centre, Riga, Latvia.; Gedgaudas M; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Mickevičiūtė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Juozapaitienė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Schiöth HB; Functional Pharmacology and Neuroscience, Department of Surgical Sciences, Uppsala University, Uppsala, Sweden.; Jaudzems K; Latvian Institute of Organic Synthesis, Riga, Latvia.; Valius M; Proteomics Center, Institute of Biochemistry, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Tars K; Latvian Biomedical Research and Study Centre, Riga, Latvia.; Gražulis S; Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Meyer-Almes FJ; Department of Chemical Engineering and Biotechnology, University of Applied Sciences Darmstadt, Darmstadt, Germany.; Matulienė J; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Zubrienė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Dudutienė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.; Matulis D; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania.

Publisher: eLife Sciences Publications, Ltd Country of Publication: England NLM ID: 101579614 Publication Model: Electronic Cited Medium: Internet ISSN: 2050-084X (Electronic) Linking ISSN: 2050084X NLM ISO Abbreviation: Elife Subsets: MEDLINE

Vaškevičius A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Žvirblis M; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Kurtenoka M; Department of Organic Chemistry, Latvian Institute of Organic Synthesis, Aizkraukles 21, Riga LV-1006, Latvia.; Leitans J; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga 1067, Latvia.; Manakova E; Department of Protein-DNA Interactions, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Paketurytė-Latvė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Kvietkauskaitė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Kazaks A; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga 1067, Latvia.; Eimonta V; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga 1067, Latvia.; Čerepenkaitė K; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Kazokaitė-Adomaitienė J; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Division of Biochemistry, The Netherlands Cancer Institute, Amsterdam 1066 CX, The Netherlands.; Mickevičiu̅tė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Juozapaitienė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Tars K; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga 1067, Latvia.; Gražulis S; Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius 10257, Lithuania.; Matulienė J; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Dudutienė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Shubin K; Department of Organic Chemistry, Latvian Institute of Organic Synthesis, Aizkraukles 21, Riga LV-1006, Latvia.; Matulis D; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Zubrienė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.

Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4804 (Electronic) Linking ISSN: 00222623 NLM ISO Abbreviation: J Med Chem Subsets: MEDLINE

Zakšauskas A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius LT-10257, Lithuania.; Paketurytė-Latvė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius LT-10257, Lithuania.; Janku̅naitė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius LT-10257, Lithuania.; Čapkauskaitė E; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius LT-10257, Lithuania.; Becart Y; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius LT-10257, Lithuania.; Smirnov A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius LT-10257, Lithuania.; Pospíšilová K; Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n. 2, Prague 6 16610, Czech Republic.; Leitans J; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga LV-1067, Latvia.; Brynda J; Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n. 2, Prague 6 16610, Czech Republic.; Kazaks A; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga LV-1067, Latvia.; Baranauskienė L; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius LT-10257, Lithuania.; Manakova E; Department of Protein-DNA Interactions, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius LT-10257, Lithuania.; Gražulis S; Sector of Crystallography and Cheminformatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius LT-10257, Lithuania.; Kairys V; Department of Bioinformatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius LT-10257, Lithuania.; Tars K; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, Riga LV-1067, Latvia.; Řezáčová P; Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo n. 2, Prague 6 16610, Czech Republic.; Matulis D; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius LT-10257, Lithuania.

Publisher: American Chemical Society Country of Publication: United States NLM ID: 9716531 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-4804 (Electronic) Linking ISSN: 00222623 NLM ISO Abbreviation: J Med Chem Subsets: MEDLINE

Vainauskas V; Department of Organic Chemistry, Kaunas University of Technology, Radvilėnų Rd. 19, LT-50254 Kaunas, Lithuania.; Norvaišaitė R; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, LT-10257 Vilnius, Lithuania.; Grybaitė B; Department of Organic Chemistry, Kaunas University of Technology, Radvilėnų Rd. 19, LT-50254 Kaunas, Lithuania.; Vaickelionienė R; Department of Organic Chemistry, Kaunas University of Technology, Radvilėnų Rd. 19, LT-50254 Kaunas, Lithuania.; Smirnov A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, LT-10257 Vilnius, Lithuania.; Kojis T; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, LT-10257 Vilnius, Lithuania.; Baranauskiene L; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, LT-10257 Vilnius, Lithuania.; Manakova E; Department of Protein-DNA Interactions, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, LT-10257 Vilnius, Lithuania.; Gražulis S; Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, LT-10257 Vilnius, Lithuania.; Zubrienė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, LT-10257 Vilnius, Lithuania.; Matulis D; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, LT-10257 Vilnius, Lithuania.; Mickevičius V; Department of Organic Chemistry, Kaunas University of Technology, Radvilėnų Rd. 19, LT-50254 Kaunas, Lithuania.; Petrikaitė V; Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, LT-10257 Vilnius, Lithuania.; Laboratory of Drug Targets Histopathology, Institute of Cardiology, Lithuanian University of Health Sciences, Sukilėlių 13, LT-50162 Kaunas, Lithuania.

Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067 (Electronic) Linking ISSN: 14220067 NLM ISO Abbreviation: Int J Mol Sci Subsets: MEDLINE

Haugan, H.J. ; Brown, G.J. ; Elhamri, S. ; Grazulis, L.

In Journal of Crystal Growth 1 September 2015 425:25-28

Mickevičiūtė, Aurelija; Timm, David D.; Gedgaudas, Marius; Linkuvienė, Vaida; Chen, Zhiwei; Waheed, Abdul; Michailovienė, Vilma; Zubrienė, Asta; Smirnov, Alexey; Čapkauskaitė, Edita; Baranauskienė, Lina; Jachno, Jelena; Revuckienė, Jurgita; Manakova, Elena; Gražulis, Saulius; Matulienė, Jurgita; Di Cera, Enrico; Sly, William S.; Matulis, Daumantas

European Biophysics Journal: with Biophysics Letters. :1-20

Grybauskas A; Sector of Crystallography and Cheminformatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, 7 Saulėtekio Ave, Vilnius, LT- 10257, Lithuania.; Gražulis S; Sector of Crystallography and Cheminformatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, 7 Saulėtekio Ave, Vilnius, LT- 10257, Lithuania.

Publisher: Oxford University Press Country of Publication: England NLM ID: 9808944 Publication Model: Print Cited Medium: Internet ISSN: 1367-4811 (Electronic) Linking ISSN: 13674803 NLM ISO Abbreviation: Bioinformatics Subsets: MEDLINE

Vaškevičius A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Trumpickaitė G; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Parafjanovič E; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Manakova E; Department of Protein - DNA Interactions, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Mickevičiūtė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Gedgaudas M; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Kojis T; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Paketurytė-Latvė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Smirnov A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Baranauskiene L; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Gražulis S; Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Zubrienė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Dudutienė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.; Matulis D; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, Vilnius, LT-10257, Lithuania.

Publisher: Wiley-VCH Country of Publication: Germany NLM ID: 9513783 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1521-3765 (Electronic) Linking ISSN: 09476539 NLM ISO Abbreviation: Chemistry Subsets: MEDLINE

Pillière H.; Lefèvre T; Harang D.; Orberger B; Bui T.; Duée C.; Maubec N; Bourrat X.; El Mendili Y.; Chateigner D.; Gascoin S; Le Guen M.; Salaün A.; Rodriguez Celine; Kumar A.; Daldosso N.; Zanatta M.; Speghini A.; Sanson A.; Lutterotti L.; Borovin E.; Bortolotti M.; Secchi M.; Montagna M.; Gražulis S; Trotet F.; Kadar M.; Devaux K.

Fairchild, S. ; Cahay, M. ; Murray, P.T. ; Grazulis, L. ; Wu, X. ; Poitras, D. ; Lockwood, D.J.

In Thin Solid Films 1 December 2012 524:166-172

Andersen CW; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.; Armiento R; Materials Design and Informatics unit, Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden.; Blokhin E; Tilde Materials Informatics, Straßmannstraße 25, 10249, Berlin, Germany.; Materials Platform for Data Science, Sepapaja 6, 15551, Tallinn, Estonia.; Conduit GJ; Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom.; Dwaraknath S; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA.; Evans ML; Theory of Condensed Matter Group, Cavendish Laboratory, 19 J.J. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom.; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.; Fekete Á; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.; Department of Physics, King's College London, London, United Kingdom.; Gopakumar A; Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA.; Gražulis S; Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania.; Institute of Computer Science, Faculty of Mathematics and Informatics, Vilnius University, Naugarduko g. 24, LT-03225, Vilnius, Lithuania.; Merkys A; Institute of Biotechnology, Life Science Center, Vilnius University, Saulėtekio av. 7, LT-10257, Vilnius, Lithuania.; Mohamed F; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.; Oses C; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA.; Pizzi G; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.; Rignanese GM; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium. gian-marco.rignanese@uclouvain.be.; Scheidgen M; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany.; Talirz L; Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.; Laboratory of Molecular Simulation (LSMO), École Polytechnique Fédérale de Lausanne, 1951, Sion, Switzerland.; Toher C; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA.; Winston D; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA.; Aversa R; National Research Council-Istituto Officina dei Materiali (CNR-IOM), 34136, Trieste, Italy.; Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.; Choudhary K; Materials Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA.; Colinet P; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA.; Curtarolo S; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA.; Di Stefano D; Ansys, 300 Rustat House, 62 Clifton Rd, Cambridge, CB1 7EG, United Kingdom.; Draxl C; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany.; Er S; Dutch Institute for Fundamental Energy Research (DIFFER), De Zaale 20, 5612 AJ, Eindhoven, The Netherlands.; Esters M; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Mechanical Engineering and Materials Science, Duke University, Durham, NC, 27708, USA.; Fornari M; Center for Autonomous Materials Design, Duke University, Durham, NC, 27708, USA.; Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, Michigan, 48859, USA.; Giantomassi M; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.; Govoni M; Argonne National Laboratory, Lemont, IL, 60439, USA.; Hautier G; UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve, 1348, Belgium.; Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA.; Hegde V; Department of Materials Science and Engineering, Northwestern University, Evanston, IL, 60208, USA.; Horton MK; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA.; Huck P; Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, CA 94720, USA.; Huhs G; Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, 12489, Berlin, Germany.; Hummelshøj J; Toyota Research Institute (TRI), Los Altos, California, 94022, USA.; Kariryaa A; Department of Computer Science, University of Copenhagen, Universitetsparken 1, 2100, Copenhagen, Denmark.; Kozinsky B; John A. 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Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101640192 Publication Model: Electronic Cited Medium: Internet ISSN: 2052-4463 (Electronic) Linking ISSN: 20524463 NLM ISO Abbreviation: Sci Data Subsets: MEDLINE; PubMed not MEDLINE

Paketurytė-Latvė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Smirnov A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Manakova E; Department of Protein - DNA Interactions, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Baranauskiene L; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Petrauskas V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Zubrienė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Matulienė J; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Dudutienė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Čapkauskaitė E; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Zakšauskas A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Leitans J; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, 1067 Riga, Latvia.; Gražulis S; Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.; Tars K; Latvian Biomedical Research and Study Centre, Ratsupites 1 k-1, 1067 Riga, Latvia.; Matulis D; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257 Vilnius, Lithuania.

Publisher: International Union of Crystallography Country of Publication: England NLM ID: 101623101 Publication Model: Electronic Cited Medium: Internet ISSN: 2052-2525 (Electronic) Linking ISSN: 20522525 NLM ISO Abbreviation: IUCrJ Subsets: MEDLINE

Baronas D; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Dudutienė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Paketurytė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Kairys V; Department of Bioinformatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Smirnov A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Juozapaitienė V; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Vaškevičius A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Manakova E; Department of Protein-DNA Interactions, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Gražulis S; Department of Protein-DNA Interactions, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Zubrienė A; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania.; Matulis D; Department of Biothermodynamics and Drug Design, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio 7, 10257, Vilnius, Lithuania. daumantas.matulis@bti.vu.lt.

Publisher: Springer Verlag and the European Biophysical Societies Association Country of Publication: Germany NLM ID: 8409413 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1432-1017 (Electronic) Linking ISSN: 01757571 NLM ISO Abbreviation: Eur Biophys J Subsets: MEDLINE

Haugan, H.J. ; Szmulowicz, F. ; Brown, G.J. ; Ullrich, B. ; R Munshi, S. ; Grazulis, L. ; Mahalingam, K. ; Fenstermaker, S.T.

In Physica E: Low-dimensional Systems and Nanostructures 2006 32(1):289-292

Haugan, H.J. ; Brown, G.J.; Szmulowicz, F.; Grazulis, L.; Mitchel, W.C.; Elhamri, S.; Mitchell, W.D.

In Journal of Crystal Growth 2005 278(1):198-202

Vaitkus A; Section of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius, LT-10257, Lithuania. antanas.vaitkus@bti.vu.lt.; Merkys A; Section of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius, LT-10257, Lithuania.; Sander T; Scientific Computing Drug Discovery, Idorsia Pharmaceuticals Ltd., Hegenheimermattweg 89, Allschwil, 4123, Switzerland.; Quirós M; Departamento de Química Inorgánica, Universidad de Granada, Granada, 18071, Spain.; Thiessen PA; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894, USA.; Bolton EE; National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894, USA. bolton@ncbi.nlm.nih.gov.; Gražulis S; Section of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Saulėtekio al. 7, Vilnius, LT-10257, Lithuania.; Faculty of Mathematics and Informatics, Vilnius University, Naugarduko g. 24, Vilnius, LT-03225, Lithuania.

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

Manakova, E.; Golovinas, E.; Pocevičiūtė, R.; Sasnauskas, G.; Grybauskas, A.; Gražulis, S.; Zaremba, M.

In: Scientific Reports. (Scientific Reports, December 2023, 13(1))