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Hybrid Steered Molecular Dynamics Approach to Computing Absolute Binding Free Energy of Ligand–Protein Complexes: A Brute Force Approach That Is Fast and Accurate

[Image: see text] Computing the free energy of binding a ligand to a protein is a difficult task of essential importance for which purpose various theoretical/computational approaches have been pursued. In this paper, we develop a hybrid steered molecular dynamics (hSMD) method capable of resolving...

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Detalles Bibliográficos
Autor principal: Chen, Liao Y.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2015
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4411208/
https://www.ncbi.nlm.nih.gov/pubmed/25937822
http://dx.doi.org/10.1021/ct501162f