Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis-Reference-Cited by-同舟云学术

Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysis

Published:2015-07-07 Issue:23 Volume:36 Page:1772-1785
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Xia Junchao¹,Flynn William F.¹²,Gallicchio Emilio³,Zhang Bin W.¹,He Peng¹,Tan Zhiqiang⁴,Levy Ronald M.¹

Affiliation:

1. Center for Biophysics and Computational Biology; Department of Chemistry and Institute for Computational Molecular Science; Temple University; Philadelphia 19122

2. Department of Physics & Astronomy; Rutgers University; Piscataway New Jersey 08854

3. Department of Chemistry; CUNY Brooklyn College; Brooklyn New York 11210

4. Department of Statistics; Rutgers University; Piscataway New Jersey 08854

Funder

National Institutes of Health

National Science Foundation

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23996/fullpdf

Reference113 articles.

1. Advances in all atom sampling methods for modeling protein–ligand binding affinities

2. Recent theoretical and computational advances for modeling protein–ligand binding affinities

3. Alchemical free energy methods for drug discovery: progress and challenges

4. Reaching biological timescales with all-atom molecular dynamics simulations

5. Atomic-Level Characterization of the Structural Dynamics of Proteins

Cited by 20 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Replica Exchange of Expanded Ensembles: A Generalized Ensemble Approach with Enhanced Flexibility and Parallelizability;Journal of Chemical Theory and Computation;2024-07-15

2. Replica Exchange Molecular Dynamics;PROG CHEM;2022

3. Framework for Inverse Mapping Chemistry-Agnostic Coarse-Grained Simulation Models into Chemistry-Specific Models;Journal of Chemical Information and Modeling;2019-11-19

4. Alchemical Free-Energy Calculations by Multiple-Replica λ-Dynamics: The Conveyor Belt Thermodynamic Integration Scheme;Journal of Chemical Theory and Computation;2019-03-01

5. Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network;Journal of Chemical Information and Modeling;2019-02-13