Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization

Thomas D. Rasmussen; Pengyu Ren; Jay W. Ponder; Frank Jensen

doi:10.1002/qua.21278

Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization

Thomas D. Rasmussen, Pengyu Ren, Jay W. Ponder, Frank Jensen

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80 Scopus citations

Abstract

The ability of force fields to reproduce relative conformational energies for seven molecules is probed. The correlation against LMP2/cc-pVTZ results for standard force field employing fixed partial charges deteriorates as the molecules become more polar. Inclusion of multipole moments and intramolecular polarization can improve the correlation, and both contributions are of similar importance.

Original language	English
Pages (from-to)	1390-1395
Number of pages	6
Journal	International Journal of Quantum Chemistry
Volume	107
Issue number	6
DOIs	https://doi.org/10.1002/qua.21278
State	Published - May 2007

Keywords

Conformations
Force field
Polarization

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10.1002/qua.21278

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title = "Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization",

abstract = "The ability of force fields to reproduce relative conformational energies for seven molecules is probed. The correlation against LMP2/cc-pVTZ results for standard force field employing fixed partial charges deteriorates as the molecules become more polar. Inclusion of multipole moments and intramolecular polarization can improve the correlation, and both contributions are of similar importance.",

keywords = "Conformations, Force field, Polarization",

author = "Rasmussen, {Thomas D.} and Pengyu Ren and Ponder, {Jay W.} and Frank Jensen",

year = "2007",

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T2 - Importance of multipole moments and intramolecular polarization

AU - Rasmussen, Thomas D.

AU - Ren, Pengyu

AU - Ponder, Jay W.

AU - Jensen, Frank

PY - 2007/5

Y1 - 2007/5

N2 - The ability of force fields to reproduce relative conformational energies for seven molecules is probed. The correlation against LMP2/cc-pVTZ results for standard force field employing fixed partial charges deteriorates as the molecules become more polar. Inclusion of multipole moments and intramolecular polarization can improve the correlation, and both contributions are of similar importance.

AB - The ability of force fields to reproduce relative conformational energies for seven molecules is probed. The correlation against LMP2/cc-pVTZ results for standard force field employing fixed partial charges deteriorates as the molecules become more polar. Inclusion of multipole moments and intramolecular polarization can improve the correlation, and both contributions are of similar importance.

KW - Conformations

KW - Force field

KW - Polarization

UR - http://www.scopus.com/inward/record.url?scp=33947591301&partnerID=8YFLogxK

U2 - 10.1002/qua.21278

DO - 10.1002/qua.21278

M3 - Article

AN - SCOPUS:33947591301

SN - 0020-7608

VL - 107

SP - 1390

EP - 1395

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 6

ER -

Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization

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Keywords

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