Monte Carlo Free Ligand Diffusion with Markov State Model Analysis and Absolute Binding Free Energy Calculations
Author:
Affiliation:
1. Joint BSC-IRB Research Program in Computational Biology, Barcelona Supercomputing Center, c/Jordi Girona 29, 08034 Barcelona, Spain
2. Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluís Companys 23, 08010 Barcelona, Spain
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct400678g
Reference50 articles.
1. Best Practices in Free Energy Calculations for Drug Design
2. Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force
3. Free energy calculation from steered molecular dynamics simulations using Jarzynski’s equality
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