Journal of chemical theory and computationThermodynamicsAlgorithmsLigandsProtein BindingSoftware
ALCHEMD: Bridging Accessibility and Accuracy in Automated Relative Binding Free Energy Workflows.
Runduo Liu, Yilin Zhong, Yufen Yao, Wanyi Huang, Zongda Li, Yuning Lu, Hai-Bin Luo, Zhe Li
Published: 202610.1021/acs.jctc.5c01857
Abstract
Alchemical free energy perturbation (FEP) has emerged as one of the most accurate computational methods for predicting drug-protein binding affinity. However, its adoption in drug discovery workflows has been limited by two significant challenges: ex…
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