%0 Journal Article
%J Molecular Simulation
%D 2002
%T Prediction of conformational free energy differences of solutes in solution: An MC-MST study
%A Hernandez,B.
%A Curutchet, Carles
%A Colominas, C.
%A M. Orozco
%A F. J. Luque
%K ab-initio
%K conformational sampling
%K consistent reaction field
%K continuum model
%K dynamics simulations
%K gas-phase
%K Histamine
%K molecular-dynamics
%K Monte carlo
%K monte-carlo
%K organic-chemistry
%K perturbation simulations
%K solvation
%K solvent polarization
%N 1-2
%P 153 - 171
%V 28
%X 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.
%8 2002
%@ 0892-7022