Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy Calculations-Reference-Cited by-同舟云学术

Biasing Potential Replica Exchange Multisite λ-Dynamics for Efficient Free Energy Calculations

Published:2015-02-17 Issue:3 Volume:11 Page:1267-1277
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Armacost Kira A.¹,Goh Garrett B.¹,Brooks Charles L.¹

Affiliation:

1. Department of Chemistry, University of Michigan, 930 North University Avenue, Ann Arbor, Michigan 48109, United States

Funder

Howard Hughes Medical Institute

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/ct500894k

Reference58 articles.

1. Free Energy Calculations by Computer Simulation

2. Free energy calculations: Applications to chemical and biochemical phenomena

3. λ-Dynamics free energy simulation methods

4. Shirts, M. R.; Mobley, D. L.InBiomolecular Simulations: Methods and Protocols;Monticelli, L.; Salonen, E., Eds.Springer Science+Business Media:New York, 2013; Vol.924, p271–311.

5. Practical Aspects of Free-Energy Calculations: A Review

Cited by 32 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. How to Sample Dozens of Substitutions per Site with λ Dynamics;Journal of Chemical Theory and Computation;2024-07-08

2. Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization;Journal of Chemical Theory and Computation;2024-02-01

3. Enhanced Sampling of Buried Charges in Free Energy Calculations Using Replica Exchange with Charge Tempering;Journal of Chemical Theory and Computation;2024-01-17

4. Selection pressures on evolution of ribonuclease H explored with rigorous free–energy–based design;Proceedings of the National Academy of Sciences;2024-01-09

5. Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4;Journal of Chemical Information and Modeling;2022-03-08