STABILIZATION OF HELICES IN GLYCINE AND ALANINE DIPEPTIDES IN A REACTION FIELD MODEL OF SOLVENT

被引：80

作者：

SHANG, HS ^{[1
]}

HEADGORDON, T ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LABS, DIV LIFE SCI, BERKELEY, CA 94720 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1994年 / 116卷 / 04期

关键词：

D O I：

10.1021/ja00083a042

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present molecular orbital calculations of the full conformational space of blocked glycine and alanine dipeptide in the presence of a reaction field representation of water. Secondary structures of right- and left-handed helices are found, in contrast to recent gas-phase results, indicating that the origin of helical stabilization in dipeptides is strictly due to environment. Limitations of the reaction field model and the various implications of stabilization due to environment are discussed.

引用

页码：1528 / 1532

页数：5

共 43 条

[21] A THERMODYNAMIC SCALE FOR THE HELIX-FORMING TENDENCIES OF THE COMMONLY OCCURRING AMINO-ACIDS
ONEIL, KT
DEGRADO, WF
[J]. SCIENCE, 1990, 250 (4981) : 646 - 651
[22] Electric moments of molecules in liquids
Onsager, L
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1936, 58 : 1486 - 1493
[23] RELATIVE HELIX-FORMING TENDENCIES OF NONPOLAR AMINO-ACIDS
PADMANABHAN, S
MARQUSEE, S
RIDGEWAY, T
LAUE, TM
BALDWIN, RL
[J]. NATURE, 1990, 344 (6263) : 268 - 270
[24] PEPTIDE MODELS .1. TOPOLOGY OF SELECTED PEPTIDE CONFORMATIONAL POTENTIAL-ENERGY SURFACES (GLYCINE AND ALANINE DERIVATIVES)
PERCZEL, A
ANGYAN, JG
KAJTAR, M
VIVIANI, W
RIVAIL, JL
MARCOCCIA, JF
CSIZMADIA, IG
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (16) : 6256 - 6265
[25] PETERS D, 1981, J MOL STRUCT, V85, P107
[26] STEREOCHEMISTRY OF POLYPEPTIDE CHAIN CONFIGURATIONS
RAMACHANDRAN, GN
RAMAKRISHNAN, C
SASISEKHARAN, V
[J]. JOURNAL OF MOLECULAR BIOLOGY, 1963, 7 (01) : 95 - &
[27] FAST GEOMETRY OPTIMIZATION IN SELF-CONSISTENT REACTION FIELD COMPUTATIONS ON SOLVATED MOLECULES
RINALDI, D
RIVAIL, JL
RGUINI, N
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1992, 13 (06) : 675 - 680
[28] STRUCTURAL CHARACTERIZATION OF FOLDING INTERMEDIATES IN CYTOCHROME-C BY H-EXCHANGE LABELING AND PROTON NMR
RODER, H
ELOVE, GA
ENGLANDER, SW
[J]. NATURE, 1988, 335 (6192) : 700 - 704
[29] AN AM1 AND PM3 MOLECULAR-ORBITAL AND SELF-CONSISTENT REACTION-FIELD STUDY OF THE AQUEOUS SOLVATION OF GLYCINE, ALANINE AND PROLINE IN THEIR NEUTRAL AND ZWITTERIONIC FORMS
RZEPA, HS
MAN, YY
[J]. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1991, (04): : 531 - &
[30] ABINITIO STUDIES OF MOLECULAR GEOMETRIES .27. OPTIMIZED MOLECULAR-STRUCTURES AND CONFORMATIONAL-ANALYSIS OF N-ALPHA-ACETYL-N-METHYLALANINAMIDE AND COMPARISON WITH PEPTIDE CRYSTAL DATA AND EMPIRICAL CALCULATIONS
SCARSDALE, JN
VANALSENOY, C
KLIMKOWSKI, VJ
SCHAFER, L
MOMANY, FA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (11) : 3438 - 3445

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