عنوان

Computational approaches for studying enzyme mechanism.

(Number (ISBN

012805347X

(Number (ISBN

9780128053478

Number

dltt

Title Proper

Computational approaches for studying enzyme mechanism.

General Material Designation

[Book]

First Statement of Responsibility

edited by Gregory A. Voth

Volume Designation

Part A /

Specific Material Designation and Extent of Item

xvi, 522 pages, 20] unnumbered pages of plates :

Other Physical Details

illustrations (some color) ;

Dimensions

24 cm

Series Title

Methods in enzymology ;

Volume Designation

volume 577

Text of Note

Includes bibliographical references and indexes

Text of Note

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

0

Enzymology

Class number

Book number

Voth, Gregory A.

Date of Transaction

20161018101223.0

Cataloguing Rules (Descriptive Conventions))

rda

Electronic name

[Book]

Y