Methodological uncertainties in drug-receptor binding free energy predictions based on classical molecular dynamics

[Display omitted] •Computational approaches are becoming an essential tool in modern drug design.•Development of automated workflows from docking to MD techniques for drug design.•Reliable absolute binding free energies are a key requirement in virtual screening.•Free energy perturbation methods are...

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Veröffentlicht in:	Current opinion in structural biology 2021-04, Vol.67, p.127-134
1. Verfasser:	Procacci, Piero
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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