Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators

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dc.creatorChelli, Riccardo
dc.creatorMarsili, Simone
dc.creatorProcacci, Piero
dc.date2007-11-17
dc.date2008-01-14
dc.date.accessioned2026-07-07T09:24:28Z
dc.date.available2026-07-07T09:24:28Z
dc.descriptionWe present an approach to the estimate of the potential of mean force along a generic reaction coordinate based on maximum likelihood methods and path-ensemble averages in systems driven far from equilibrium. Following similar arguments, various free energy estimators can be recovered, all providing comparable computational accuracy. The method, applied to the unfolding process of the alpha-helix form of an alanine deca-peptide, gives results in good agreement with thermodynamic integration.
dc.description9 pages, 3 figures; important changes (figure 2, demonstration of Eq. 16, figure 3 and related discussion); style corrections
dc.identifierhttps://arxiv.org/abs/0711.2726
dc.identifierhttp://arxiv.org/abs/0711.2726
dc.identifierPhys. Rev. E, 2008, 77, 031104
dc.identifierdoi:10.1103/PhysRevE.77.031104
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/156110
dc.subjectComputational Physics
dc.subjectSoft Condensed Matter
dc.subjectChemical Physics
dc.titleCalculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators
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