Isomerization of a Peptidic Fragment Studied Theoretically in Vacuum and in Explicit Water Solvent at Finite Temperature

被引：26

作者：

Mantz, YA

Gerard, H

Iftimie, R

Martyna, GJ

机构：

[1] IBM Corp, Thomas J Watson Res Ctr, Yorktown Hts, NY 10598 USA

[2] Univ Paris 06, Chim Theor Lab, F-75252 Paris, France

[3] NYU, Dept Chem, New York, NY 10003 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2004年 / 126卷 / 13期

关键词：

D O I：

10.1021/ja030512o

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The cis?trans isomerization of N-methylacetamide, a molecular model of the polypeptide chain, is examined via umbrella sampling Car?Parrinello MD and classical MD, in both gas and solution phases at 300 K. A new analysis of the C(O)?N bond interconversion and a full examination of the solvent shell structure are presented. Copyright © 2004 American Chemical Society.

引用

收藏

页码：4080 / 4081

页数：2

相关论文

共 30 条

[1] Resonance in formamide: resolution of contending models [J].

Basch, H ;

Hoz, S .

CHEMICAL PHYSICS LETTERS, 1998, 294 (1-3) :117-125

[2] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS [J].

BECKE, AD ;

EDGECOMBE, KE .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) :5397-5403

[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[4] Reaction coordinates of biomolecular isomerization [J].

Bolhuis, PG ;

Dellago, C ;

Chandler, D .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2000, 97 (11) :5877-5882

[5] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[6] Density function studies of peptides -: Part I.: Vibrational frequencies including isotopic effects and NMR chemical shifts of N-methylacetamide, a peptide model, from density function and MP2 calculations [J].

Cuevas, G ;

Renugopalakrishnan, V ;

Madrid, G ;

Hagler, AT .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2002, 4 (08) :1490-1499

[7] Molecular segregation observed in a concentrated alcohol-water solution [J].

Dixit, S ;

Crain, J ;

Poon, WCK ;

Finney, JL ;

Soper, AK .

NATURE, 2002, 416 (6883) :829-832

[8] High-level electron correlation calculations on formamide and the resonance model [J].

Fogarasi, G ;

Szalay, PG .

JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (07) :1400-1408

[9] CANONICAL CONFIGURATIONAL INTERACTION PROCEDURE [J].

FOSTER, JM ;

BOYS, SF .

REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :300-302

[10]

Frisch M. J., 2001, GAUSSIAN 98