Predicting the mutation effects of protein-ligand interactions via end-point binding free energy calculations: strategies and analyses.

ABSTRACT: Protein mutations occur frequently in biological systems, which may impact, for example, the binding of drugs to their targets through impairing the critical H-bonds, changing the hydrophobic interactions, etc. Thus, accurately predicting the effects of mutations on biological systems is of great interests to various fields. Unfortunately, it is still unavailable to conduct large-scale wet-lab mutation experiments because of the unaffordable experimental time and financial costs. Alternatively, in silico computation can serve as a pioneer to guide the experiments. In fact, numerous pioneering works have been conducted from computationally cheaper machine-learning (ML) methods to the more expensive alchemical methods with the purpose to accurately predict the mutation effects. However, thes

SUBMITTER: Yu Y 

PROVIDER: S-EPMC9392442 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature