Exploring Protocols to Build Reservoirs to Accelerate Temperature Replica Exchange MD Simulations-Reference-Cited by-同舟云学术

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Exploring Protocols to Build Reservoirs to Accelerate Temperature Replica Exchange MD Simulations

Published:2020-11-03 Issue:12 Volume:16 Page:7776-7799
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kasavajhala Koushik¹²,Lam Kenneth³²,Simmerling Carlos¹²^ORCID

Affiliation:

1. Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, United States

2. Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States

3. Molecular and Cellular Biology, Stony Brook University, Stony Brook, New York 11794, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00513

Reference58 articles.

1. Strategies for the exploration of free energy landscapes: Unity in diversity and challenges ahead

2. Advances in enhanced sampling molecular dynamics simulations for biomolecules

3. Enhanced sampling in molecular dynamics

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

5. Escaping free-energy minima

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