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" Computational approaches for studying enzyme mechanism. "
edited by Gregory A. Voth
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BL
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| Record Number
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623027
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dltt
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| Title & Author
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Computational approaches for studying enzyme mechanism.\ edited by Gregory A. Voth
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| Series Statement
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Methods in enzymology ;; volume 577
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| Page. NO
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xvi, 522 pages, 20] unnumbered pages of plates :: illustrations (some color) ;; 24 cm
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| ISBN
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012805347X
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: 9780128053478
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| Bibliographies/Indexes
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Includes bibliographical references and indexes
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| Contents
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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 / Lluís Raich, Alba Nin-Hill, Albert Ardèvol 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 Gascón and Victor S. Batista
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| Subject
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Enzymology
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| LC Classification
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QP601.C733 2016
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| Added Entry
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Voth, Gregory A.
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