Enhanced Configurational Sampling Approaches to Alchemical Ligand Binding Free Energy Simulations: Current Status and Challenges
Author:
Affiliation:
1. Computational Science Division, Argonne National Laboratory, 9700 South Cass Avenue, Building 240, Argonne, Illinois 60439, United States
Funder
Office of Science
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.3c02020
Reference58 articles.
1. Recent Developments in Free Energy Calculations for Drug Discovery
2. Cournia, Z.; Chipot, C.; Roux, B.; York, D. M.; Sherman, W. Free energy methods in drug discovery─Introduction. ACS Symposium Series; American Chemical Society, 2021; No. 1397, Chapter 1, pp 1–38.
3. Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems
4. Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery
5. OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
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