Prediction of Conformational Free Energy Differences of Solutes in Solution: An MC-MST Study

Authors: Hernández B.¹; Curutchet C.¹; Colominas C.¹; Orozco M.¹; Luque F.J.¹

Source: Molecular Simulation, Volume 28, Number 1, 1 January 2002 , pp. 153-171(19)

Publisher: Taylor and Francis Ltd

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Abstract:

This study reports an extension of the MC-MST method to explore the conformational space of molecules in condensed phases. The MC-MST method combines a Monte Carlo (MC) Metropolis algorithm to sample the conformational space with the semiclassical version of the Miertus-Scrocco-Tomasi (MST) continuum model to treat solvation effects. The extension of the MC-MST method to describe the solvent-induced changes in the conformational space is examined for 1,2-dichloroethane and the two tautomers of neutral histamine. The results allow us to discuss the capabilities of the MC-MST method to reproduce the conformational preferences of molecules in solution.

Keywords: Solvation; Conformational sampling; Monte carlo; Continuum model

Document Type: Research article

Affiliations: 1: Departament de Bioquímica, Facultat de Química, Universitat de Barcelona, Av. Martí i Franqués 1, E-08028, Barcelona, Spain

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