Integrating Multiple Accelerated Molecular Dynamics To Improve Accuracy of Free Energy Calculations-Reference-Cited by-同舟云学术

Integrating Multiple Accelerated Molecular Dynamics To Improve Accuracy of Free Energy Calculations

Published:2018-02-02 Issue:3 Volume:14 Page:1216-1227
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Peng Xiangda¹²,Zhang Yuebin¹,Li Yan¹,Liu QingLong¹,Chu Huiying¹,Zhang Dinglin¹,Li Guohui¹^ORCID

Affiliation:

1. Laboratory of Molecular Modeling and Design, State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China

2. Chinese Academy of Science, University of Chinese Academy Sciences, Beijing 100049, P. R. China

Funder

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01211

Reference59 articles.

1. Dynamic personalities of proteins

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

3. To milliseconds and beyond: challenges in the simulation of protein folding

4. Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation

5. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

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