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^*

^*Autor corresponent d’aquest treball

Producció científica: Article en revista indexada › Article › Avaluat per experts

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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 original	Anglès
Pàgines (de-a)	153-171
Nombre de pàgines	19
Revista	Molecular Simulation
Volum	28
Número	1-2
DOIs	https://doi.org/10.1080/08927020211979
Estat de la publicació	Publicada - 1 de gen. 2002
Publicat externament	Sí

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@article{5e0a8245f8484f35b83f24c43bf15ef4,

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.",

year = "2002",

month = jan,

day = "1",

doi = "10.1080/08927020211979",

language = "English",

volume = "28",

pages = "153--171",

journal = "Molecular Simulation",

issn = "0892-7022",

publisher = "Taylor \& Francis",

number = "1-2",

}

TY - JOUR

T1 - Prediction of conformational free energy differences of solutes in solution

T2 - An MC-MST study

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

UR - https://www.scopus.com/pages/publications/84962446608

UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=pure_univeritat_ramon_llull&SrcAuth=WosAPI&KeyUT=WOS:000176122400011&DestLinkType=FullRecord&DestApp=WOS_CPL

U2 - 10.1080/08927020211979

DO - 10.1080/08927020211979

M3 - Article

AN - SCOPUS:84962446608

SN - 0892-7022

VL - 28

SP - 153

EP - 171

JO - Molecular Simulation

JF - Molecular Simulation

IS - 1-2

ER -

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

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