Prediction of conformational free energy differences of solutes in solution: An MC-MST study

Title	Prediction of conformational free energy differences of solutes in solution: An MC-MST study
Publication Type	Journal Article
Year of Publication	2002
Authors	Hernandez, B, Curutchet C, Colominas C, Orozco M, Luque FJ
Journal	Molecular Simulation
Volume	28
Issue	1-2
Pagination	153 - 171
Date Published	2002
ISBN Number	0892-7022
Keywords	ab-initio, conformational sampling, consistent reaction field, continuum model, dynamics simulations, gas-phase, Histamine, molecular-dynamics, Monte carlo, monte-carlo, organic-chemistry, perturbation simulations, solvation, solvent polarization
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.

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