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

Departament d'Enginyeria Química i Ciència de Materials

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

5 Cites (Scopus)

Resum

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

Accés al document

10.1080/08927020211979

Altres arxius i enllaços

Link to publication in Scopus

Com citar-ho

@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 and Francis Ltd.",

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 - http://www.scopus.com/inward/record.url?scp=84962446608&partnerID=8YFLogxK

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

Resum

Accés al document

Altres arxius i enllaços

Fingerprint

Com citar-ho