Matches in SemOpenAlex for { <https://semopenalex.org/work/W2271736303> ?p ?o ?g. }
- W2271736303 endingPage "4061" @default.
- W2271736303 startingPage "4035" @default.
- W2271736303 abstract "Molecular dynamics (MD) and related methods are close to becoming routine computational tools for drug discovery. Their main advantage is in explicitly treating structural flexibility and entropic effects. This allows a more accurate estimate of the thermodynamics and kinetics associated with drug-target recognition and binding, as better algorithms and hardware architectures increase their use. Here, we review the theoretical background of MD and enhanced sampling methods, focusing on free-energy perturbation, metadynamics, steered MD, and other methods most consistently used to study drug-target binding. We discuss unbiased MD simulations that nowadays allow the observation of unsupervised ligand-target binding, assessing how these approaches help optimizing target affinity and drug residence time toward improved drug efficacy. Further issues discussed include allosteric modulation and the role of water molecules in ligand binding and optimization. We conclude by calling for more prospective studies to attest to these methods' utility in discovering novel drug candidates." @default.
- W2271736303 created "2016-06-24" @default.
- W2271736303 creator A5021953983 @default.
- W2271736303 creator A5038881721 @default.
- W2271736303 creator A5062592876 @default.
- W2271736303 creator A5076090370 @default.
- W2271736303 date "2016-02-08" @default.
- W2271736303 modified "2023-10-15" @default.
- W2271736303 title "Role of Molecular Dynamics and Related Methods in Drug Discovery" @default.
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