AB-INITIO SCF INVESTIGATION OF GAMMA-AMINOBUTYRIC-ACID

被引：5

作者：

RAMEK, M

FLOCK, M

机构：

[1] Institut für Physikalische und Theoretische Chemie, Technische Universität Graz, Graz, A-8010

来源：

AMINO ACIDS | 1995年 / 8卷 / 03期

关键词：

AMINO ACIDS; GABA; H-BOND; INTRAMOLECULAR; STRUCTURE; AB-INITIO;

D O I：

10.1007/BF00806824

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The potential energy surface of the neutral form of gamma-aminobutyric acid was investigated by means of ab-initio 4-31G SCF calculations. Geometries, energies, and selected wave numbers of al 62 symmetry unique local minima are reported. Intramolecular interactions and all reactions, which involve the intramolecular hydrogen bond, are discussed and compared with those present in the homologues beta-alanine and glycine.

引用

收藏

页码：271 / 289

页数：19

相关论文

共 46 条

[1]

ALAGONA G, 1988, J MOL STRUC-THEOCHEM, V166, P385

[2] CONFORMATIONAL ENERGY OF GLYCINE IN AQUEOUS-SOLUTIONS AND RELATIVE STABILITY OF THE ZWITTERIONIC AND NEUTRAL FORMS - AN ABINITIO STUDY [J].

BONACCORSI, R ;

PALLA, P ;

TOMASI, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (07) :1945-1950

[3] ANALYTICAL POTENTIALS FROM ABINITIO COMPUTATIONS FOR INTERACTION BETWEEN BIOMOLECULES .1. WATER WITH AMINO-ACIDS [J].

CLEMENTI, E ;

CAVALLONE, F ;

SCORDAMAGLIA, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (17) :5531-5545

[4] THE GLYCINE ZWITTERION DOES NOT EXIST IN THE GAS-PHASE - RESULTS FROM A DETAILED ABINITIO ELECTRONIC-STRUCTURE STUDY [J].

DING, YB ;

KROGHJESPERSEN, K .

CHEMICAL PHYSICS LETTERS, 1992, 199 (3-4) :261-266

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[6] RECENT COMPUTATIONAL DEVELOPMENTS WITH THE SELF-CONSISTENT ELECTRON PAIRS METHOD AND APPLICATION TO THE STABILITY OF GLYCINE CONFORMERS [J].

DYKSTRA, CE ;

CHILES, RA ;

GARRETT, MD .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1981, 2 (03) :266-272

[7]

FORNER W, 1981, THEOR CHIM ACTA, V60, P269

[8] IMPORTANCE OF CORRELATION-GRADIENT GEOMETRY OPTIMIZATION FOR MOLECULAR CONFORMATIONAL-ANALYSES [J].

FREY, RF ;

COFFIN, J ;

NEWTON, SQ ;

RAMEK, M ;

CHENG, VKW ;

MOMANY, FA ;

SCHAFER, L .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (13) :5369-5377

[9]

Fugler-Domenico L., 1988, J MOL STRUC-THEOCHEM, V168, P323

[10]

HASENEIN AA, 1990, SELF CONSISTENT FIEL, P670

← 1 2 3 4 5 →