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

被引：76

作者：

Rasmussen, Thomas D.

Ren, Pengyu

Ponder, Jay W.

Jensen, Frank ^{[1
]}

机构：

[1] Univ So Denmark, Dept Chem & Phys, DK-5230 Odense, Denmark

[2] Univ Texas, Dept Biomed Engn, Austin, TX 78712 USA

[3] Washington Univ, Sch Med, Dept Biochem & Mol Biophys, St Louis, MO 63110 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2007年 / 107卷 / 06期

关键词：

force field; polarization; conformations;

D O I：

10.1002/qua.21278

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2006 Wiley Periodicals, Inc.

引用

页码：1390 / 1395

页数：6

共 18 条

[1] BURKERT U, 1982, ACS MONOGRAPH, V177
[2] Frisch M.J., 1998, GAUSSIAN 98
[3] Polarizable force fields
Halgren, TA
Damm, W
[J]. CURRENT OPINION IN STRUCTURAL BIOLOGY, 2001, 11 (02) : 236 - 242
[4] Jensen F., 1999, INTRO COMPUTATIONAL
[5] CONFORMATIONAL DEPENDENCE OF ATOMIC MULTIPOLE MOMENTS
KOCH, U
POPELIER, PLA
STONE, AJ
[J]. CHEMICAL PHYSICS LETTERS, 1995, 238 (4-6) : 253 - 260
[6] Conformational dependence of the molecular charge distribution and its influence on intermolecular interactions
Koch, U
Stone, AJ
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1996, 92 (10): : 1701 - 1708
[7] Ponder JW, 2003, ADV PROTEIN CHEM, V66, P27
[8] PONDER JW, 2003, TINKER 4 1
[9] Force field modelling of conformational energies
Rasmussen, TD
Jensen, F
[J]. MOLECULAR SIMULATION, 2004, 30 (11-12) : 801 - 806
[10] Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
Ren, PY
Ponder, JW
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (16) : 1497 - 1506

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