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

B. Hernández, C. Curutchet, C. Colominas, M. Orozco, F. J. Luque

Producción científica: Artículo en revista indizadaArtículorevisión exhaustiva

5 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)153-171
Número de páginas19
PublicaciónMolecular Simulation
Volumen28
N.º1-2
DOI
EstadoPublicada - 1 ene 2002

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