Best Practices for Alchemical Free Energy Calculations [Article v1.0]
Author:
Publisher
University of Colorado at Boulder
Subject
General Medicine
Cited by 122 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. What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling;Journal of Chemical Theory and Computation;2024-01-22
2. Binding Free Energy Calculations in Drug Discovery;Computational Drug Discovery;2024-01-19
3. Adaptive lambda schemes for efficient relative binding free energy calculation;Journal of Computational Chemistry;2023-12-28
4. Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations;Journal of Chemical Information and Modeling;2023-12-28
5. Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands;Journal of Chemical Information and Modeling;2023-12-26
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