00000nam a22000004 4500 UP-1685523046126127137 Buklod 20230605092238.0 m o u cr ||||||||||| 230605s2016 mau u eng d 9780128053478 (OCoLC)946605486 OCLCF DSCI rda eng QP 601 C66 2016eb Computational approaches for studying enzyme mechanism. part A edited by Gregory A. Voth. Cambridge, MA Academic Press is an imprint of Elsevier [2016] 1 online resource (xvi, 522 pages, 20] unnumbered pages of plates) illustrations (some color) text rdacontent computer rdamedia online resource rdacarrier Methods in enzymology volume 577 Includes bibliographical references and indexes. The role of molecular dynamics potential of mean force calculations in the investigation of enzyme catalysis / Yue Yang, Lili Pan, Felice C. Lightstone and Kenneth M. Merz, Jr. -- Empirical force fields for mechanistic studies of chemical reactions in proteins / Akshaya Kumar Das and Markus Meuwly -- Generalized ensemble sampling of enzyme reaction free energy pathways / Dongsheng Wu, Mikolai I. Fajer, Liaoran Cao, Xiaolin Cheng and Wei Yang -- Methods for efficiently and accurately computing quantum mechanical free energies for enzyme catalysis / Fiona L. Kearns, Phillip S. Hudson, Stefan Boresch and H. Lee Woodcock -- Born-Oppenheimer ab initio QM/MM molecular dynamics simulations of enzyme reactions / Yanzi Zhou, Shenglong Wang, Yongle Li and Yingkai Zhang -- QM/MM calculations on proteins / Ulf Ryde -- Enzymatic cleavage of glycosidic bonds: strategies on how to setup and control a QM/MM metadynamics simulation / Lluâis Raich, Alba Nin-Hill, Albert Ardáevol and Carme Rovira -- Toward determining ATPase mechanism in ABC-transporters: development of the reaction path force matching QM/MM method / Yan Zhou, Pedro Ojeda-May, Mulpuri Nagaraju and Jingzhi Pu -- QM/MM analysis of transition states and transition state analogues in metalloenzymes / Daniel Roston and Qiang Cui -- Practical aspects of multiscale classical and quantum simulations of enzyme reactions / Mudit Dixit, Susanta Das, Anil Ranu Mhashal, Reuven Eitan and Dan Thomas Major -- Examinations of the chemical step in enzyme catalysis / Priyanka Singh, Zahidul Islam and Amnon Kohen -- Use of QM/DMD as a multiscale approach to modelling metalloenzymes / Nathan M. Gallup and Anastassia N. Alexandrova -- Adaptive partitioning QM/MM dynamics simulations for substrate uptake, product release, and solvent exchange / Adam Duster, Christina Garza and Hai Lin -- Enzymatic kinetic isotope effects from path-integral free energy perturbation theory / Jiali Gao -- Simulating nuclear and electronic quantum effects in enzymes / Lu Wang, Christine M. Isborn and Thomas E. Markland -- Using molecular simulation to study biocatalysis in ionic liquids / K. G. Sprenger and Jim Pfaendtner -- The MoD-QM/MM method: applications to studies of photosystem II and DNA G-quadruplexes / Mikhail Askerka, Junming Ho, Enrique R. Batista, Jose A Gascâon and Victor S. Batist IP-based subscription, on campus only. Access via Electronic Resources of the UPD University Library Website. Enzymolog. Electronic books. Voth, Gregory A. editor. Methods in enzymology volume 577 Available for University of the Philippines System via Science Direct. Also available remotely thru Open Athens: https://www.sciencedirect.com/bookseries/methods-in-enzymology/vol/577/suppl/C (viewed 24 May 2023) FO UPD DSCI Electronic Resource