Multidimensional Replica Exchange Simulations for Efficient Constant pH and Redox Potential Molecular Dynamics
Author:
Affiliation:
1. Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States
Funder
Coordena??o de Aperfei?oamento de Pessoal de N?vel Superior
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00935
Reference41 articles.
1. Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation
2. Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular Dynamics
3. Biomolecular simulations at constant pH
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3. The density-of-States and equilibrium charge dynamics of redox-active switches;Electrochimica Acta;2021-08
4. Exploring Coupled Redox and pH Processes with a Force-Field-Based Approach: Applications to Five Different Systems;Journal of the American Chemical Society;2020-02-03
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