Method for Computing Protein Binding Affinity

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dc.creatorKarney, Charles F. F.
dc.creatorFerrara, Jason E.
dc.creatorBrunner, Stephan
dc.date2004-01-19
dc.date2004-09-09
dc.date.accessioned2026-07-07T02:55:59Z
dc.date.available2026-07-07T02:55:59Z
dc.descriptionA Monte Carlo method is given to compute the binding affinity of a ligand to a protein. The method involves extending configuration space by a discrete variable indicating whether the ligand is bound to the protein and a special Monte Carlo move which allows transitions between the unbound and bound states. Provided that an accurate protein structure is given, that the protein-ligand binding site is known, and that an accurate chemical force field together with a continuum solvation model is used, this method provides a quantitative estimate of the free energy of binding.
dc.descriptionRevTex, 10 pages with 5 figures. Explanatory figure added
dc.identifierhttps://arxiv.org/abs/cond-mat/0401348
dc.identifierhttp://arxiv.org/abs/cond-mat/0401348
dc.identifierJ. Comput. Chem. 26(3), 243-251 (Feb. 2005)
dc.identifierdoi:10.1002/jcc.20167
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/23146
dc.subjectStatistical Mechanics
dc.subjectBiological Physics
dc.subjectChemical Physics
dc.subjectQuantitative Methods
dc.titleMethod for Computing Protein Binding Affinity
dc.typetext

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