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

Research output: Indexed journal article Articlepeer-review

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)153-171
Number of pages19
JournalMolecular Simulation
Volume28
Issue number1-2
DOIs
Publication statusPublished - 1 Jan 2002

Keywords

  • Conformational sampling
  • Continuum model
  • Monte Carlo
  • Solvation

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