title: Escaping free-energy minima.
abstract: We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates. A characteristic feature of these dynamics is the presence of a history-dependent potential term that, in time, fills the minima in the FES, allowing the efficient exploration and accurate determination of the FES as a function of the collective coordinates. We demonstrate the usefulness of this approach in the case of the dissociation of a NaCl molecule in water and in the study of the conformational changes of a dialanine in solution.
authors.affiliation: Centro Svizzero di Calcolo Scientifico, Via Cantonale, CH-6928 Manno, Switzerland.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Laio
authors.forename: Michele
authors.initials: M
authors.lastname: Parrinello
mesh_terms: D000409:Alanine / Q000737:chemistry; D002621:Chemistry / Q000379:methods*; D015233:Models, Statistical; D016011:Normal Distribution; D012965:Sodium Chloride / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; D012965:Sodium Chloride; D000409:Alanine