@article {621,
	title = {Prediction of conformational free energy differences of solutes in solution: An MC-MST study},
	journal = {Molecular Simulation},
	volume = {28},
	year = {2002},
	month = {2002},
	pages = {153 - 171},
	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 = {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},
	isbn = {0892-7022},
	author = {Hernandez,B. and Curutchet, Carles and Colominas, C. and M. Orozco and F. J. Luque}
}
