CHARMM‐GUI <i>Enhanced Sampler</i> for <scp>various collective variables</scp> and <scp>enhanced sampling methods</scp>-Reference-Cited by-同舟云学术

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CHARMM‐GUI Enhanced Sampler for various collective variables and enhanced sampling methods

Published:2022-10-26 Issue:11 Volume:31 Page:
ISSN:0961-8368
Container-title:Protein Science
language:en
Short-container-title:Protein Science

Author:

Suh Donghyuk¹²^ORCID,Feng Shasha¹^ORCID,Lee Hwayoung¹^ORCID,Zhang Han¹^ORCID,Park Sang‐Jun¹^ORCID,Kim Seonghan¹^ORCID,Lee Jumin¹^ORCID,Choi Sun²^ORCID,Im Wonpil¹^ORCID

Affiliation:

1. Department of Biological Sciences, Chemistry, Bioengineering, and Computer Science and Engineering Lehigh University Bethlehem Pennsylvania USA

2. Research Institute for Pharmaceutical Sciences, College of Pharmacy and Graduate School of Pharmaceutical Sciences Ewha Womans University Seoul Republic of Korea

Funder

National Institutes of Health

National Research Foundation of Korea

National Science Foundation of Sri Lanka

Publisher

Wiley

Subject

Molecular Biology,Biochemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/pro.4446

Reference116 articles.

1. Molecular dynamics simulations of biomolecules

2. Simulation of activation free energies in molecular systems

3. Enhanced sampling of molecular dynamics simulation of peptides and proteins by double coupling to thermal bath

4. Enhanced sampling techniques in molecular dynamics simulations of biological systems

5. Parallel tempering: Theory, applications, and new perspectives

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