Replica-Exchange Umbrella Sampling Combined with Gaussian Accelerated Molecular Dynamics for Free-Energy Calculation of Biomolecules-Reference-Cited by-同舟云学术

Replica-Exchange Umbrella Sampling Combined with Gaussian Accelerated Molecular Dynamics for Free-Energy Calculation of Biomolecules

Published:2019-09-20 Issue:10 Volume:15 Page:5199-5208
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Oshima Hiraku¹,Re Suyong¹,Sugita Yuji¹²³^ORCID

Affiliation:

1. Laboratory for Biomolecular Function Simulation, RIKEN Center for Biosystems Dynamics Research, Integrated Innovation Building N702, 6-7-1 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan

2. Theoretical Molecular Science Laboratory, RIKEN Cluster for Pioneering Research, 2-1 Hirosawa, Wako-shi, Saitama 351-0198, Japan

3. Computational Biophysics Research Team, RIKEN Center for Computational Science, Integrated Innovation Building N702, 6-7-1 Minatojima-minamimachi, Chuo-ku, Kobe, Hyogo 650-0047, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

RIKEN

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00761

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1. Dynamic personalities of proteins