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

doi:10.1080/08927020211979

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^*

^*Corresponding author for this work

Research output: Indexed journal article › Article › peer-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 language	English
Pages (from-to)	153-171
Number of pages	19
Journal	Molecular Simulation
Volume	28
Issue number	1-2
DOIs	https://doi.org/10.1080/08927020211979
Publication status	Published - 1 Jan 2002
Externally published	Yes

Keywords

Conformational sampling
Continuum model
Monte Carlo
Solvation

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10.1080/08927020211979

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title = "Prediction of conformational free energy differences of solutes in solution: An MC-MST study",

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 = "Conformational sampling, Continuum model, Monte Carlo, Solvation",

author = "B. Hern{\'a}ndez and C. Curutchet and C. Colominas and M. Orozco and Luque, {F. J.}",

note = "Funding Information: We thank the Direcci{\'o}n General de Investigaci{\'o}n Cient′{\~o}fica y T{\'e}cnica (projects PB98-1222 and PM99-0046) for financial support, and the Centre de Supercomputaci{\'o} de Catalunya (CESCA) for computational facilities. Fellowship from the Ministerio de Educaci{\'o}n y Cultura to C. C. is kindly acknowledged.",

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AU - Hernández, B.

AU - Curutchet, C.

AU - Colominas, C.

AU - Orozco, M.

AU - Luque, F. J.

N1 - Funding Information: We thank the Dirección General de Investigación Cient′õfica y Técnica (projects PB98-1222 and PM99-0046) for financial support, and the Centre de Supercomputació de Catalunya (CESCA) for computational facilities. Fellowship from the Ministerio de Educación y Cultura to C. C. is kindly acknowledged.

PY - 2002/1/1

Y1 - 2002/1/1

N2 - 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.

AB - 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.

KW - Conformational sampling

KW - Continuum model

KW - Monte Carlo

KW - Solvation

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JO - Molecular Simulation

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IS - 1-2

ER -

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

Abstract

Keywords

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