Enhanced Jarzynski free energy calculations using weighted ensemble
Author:
Affiliation:
1. Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan 48823, USA
2. Department of Computational Mathematics, Science and Engineering, Michigan State University, East Lansing, Michigan 48823, USA
Funder
National Institutes of Health
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/5.0020600
Reference63 articles.
1. Good Practices in Free-Energy Calculations
2. Basic ingredients of free energy calculations: A review
3. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations
4. Protein–Ligand Binding Free Energy Calculations with FEP+
5. Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria
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1. The Jarzynski binding free energy can effectively rank ligand-protein affinities in inadequate samplings;Chemical Physics Letters;2024-04
2. Enhanced Sampling of Buried Charges in Free Energy Calculations Using Replica Exchange with Charge Tempering;Journal of Chemical Theory and Computation;2024-01-17
3. Quality over quantity: Sampling high probability rare events with the weighted ensemble algorithm;Journal of Computational Chemistry;2022-12-13
4. Reweighted Jarzynski Sampling: Acceleration of Rare Events and Free Energy Calculation with a Bias Potential Learned from Nonequilibrium Work;Journal of Chemical Theory and Computation;2021-10-29
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