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Enhanced Monte Carlo Methods for Modeling Proteins Including Computation of Absolute Free Energies of Binding

The generation of a complete ensemble of geometrical configurations is required to obtain reliable estimations of absolute binding free energies by alchemical free-energy methods. Molecular dynamics (MD) is the most popular sampling method, but the representation of large biomolecular systems may be...

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Bibliografische gegevens
Gepubliceerd in:J Chem Theory Comput
Hoofdauteurs: Cabeza de Vaca, Israel, Qian, Yue, Vilseck, Jonah Z., Tirado-Rives, Julian, Jorgensen, William L.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2018
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Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6311413/
https://ncbi.nlm.nih.gov/pubmed/29708338
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00031
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