부산대학교 도서관

국외단행본

Combined quantum mechanical and molecular mechanical modelling of biomolecular interactions / edited by Tatyana Karabencheva-Christova.

Amsterdam : Academic Press , 2015.

xv, 313 p. : ill. ; 23 cm.

Advances in Protein Chemistry and Structural Biology ; 100
Advances in protein chemistry and structural biology ; 100.

Includes bibliographical references and indexes.

PUPIL: a software integration system for multi-scale QM/MM-MD simulations and its application to biomolecular systems / Juan Torras, Benjamin P. Roberts, Gustavo M. Seabra, and Samuel B. Trickey -- Efficient calculation of enzyme reaction free energy profiles using a hybrid differential relaxation algorithm: application to mycobacterial zinc hydrolases / Juan Manuel Romero, Mariano Martin, Claudia Llián Ramirez, Victoria Gisel Dumas, and Marcelo Adrián Marti -- A practical quantum mechanics molecular mechanics method for the dynamical study of reactions in biomolecules / Jesús I. Mendieta-Moreno, In̋igo Marcos-Alcalde, Daniel G. Trabada, Paulino Gómez-Puertas, José Ortega, and Jesús Mendieta -- Explicit drug re-positioning: predicting novel drug-target interactions of the shleved molecules with QM/MM based approaches / Ankur Omer, Venkatesan Suryanarayanan, Chandrabose Selvraj, Sanjeev Kumar Singh, and Poonam Singh -- Enzymatic halogenases and haloperoxidases: computational studies on mechanism and function / Amy Timmins and Sam P. de Visser -- The importance of the MM environment and the selection of the QM method in QM/MM calculations: applications to enzymatic reactions / Eric André Bushnell, Victoria Erica J. Berryman, James W. Gauld, and Russell J. Boyd -- QM and QM/MM methods compared: case studies on reaction mechanisms of metalloenzymes / Tomasz Borowski, Mtthew Quesne, and Maciej Szaleniec -- QM/MM studies reveal how substrate-substrate and enzyme-substrate interactions modulate retaining glycosyltransferases catalysis and mechanism / Hansel Gómez, Fernanda Mendoza, José M. Lluch, and Laura Masgrau -- Excited states and photochemistry of chromophores in the photoactive proteins explored by the combined quantum mechanical and molecular mechanical calculations / Lihong Liu, Ganglong Cui, and Wei-Hai Fang.

Quantum chemistry.
Biomolecules, Analysis.

9780128020036 0128020032

541.28 C731k