COMPUTER-PROGRAM CICADA - TRAVELING ALONG CONFORMATIONAL POTENTIAL-ENERGY HYPERSURFACE

被引：53

作者：

KOCA, J

机构：

[1] Department of Organic Chemistry, Faculty of Science, Masaryk University

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1994年 / 114卷

关键词：

D O I：

10.1016/0166-1280(94)80091-X

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 conformational behaviour of a molecule is examined from the point of view of the conformational potential energy (hyper)surface, PES. The new software program CICADA has been developed for inspection of low energy minima on PES, conformations, low energy interconversion paths and conformational channels. The logical and heuristic approach is combined with the usual energy calculation methods within CICADA. The results are presented for the conformational behaviour of the two molecules studied, myrcene and cyclohexane. The program's ability in comparison with the recently developed software DAISY is assessed.

引用

页码：13 / 24

页数：12

共 30 条

[1] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].

ALLINGER, NL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (25) :8127-8134

[2]

BAS JMA, 1980, RECL TRAV CHIM PAY B, V99, P175

[3] PITFALLS IN THE USE OF THE TORSION ANGLE DRIVING METHOD FOR THE CALCULATION OF CONFORMATIONAL INTERCONVERSIONS [J].

BURKERT, U ;

ALLINGER, NL .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (01) :40-46

[4] AN INTERNAL COORDINATE MONTE-CARLO METHOD FOR SEARCHING CONFORMATIONAL SPACE [J].

CHANG, G ;

GUIDA, WC ;

STILL, WC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (12) :4379-4386

[5] ABINITIO CONFORMATIONAL-ANALYSIS OF CYCLOHEXANE [J].

DIXON, DA ;

KOMORNICKI, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (14) :5630-5636

[6] WIZARD - APPLICATIONS OF EXPERT SYSTEM TECHNIQUES TO CONFORMATIONAL-ANALYSIS .1. THE BASIC ALGORITHMS EXEMPLIFIED ON SIMPLE HYDROCARBONS [J].

DOLATA, DP ;

CARTER, RE .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1987, 27 (01) :36-47

[7] A NEW APPROACH TO PROBING CONFORMATIONAL SPACE WITH MOLECULAR MECHANICS - RANDOM INCREMENTAL PULSE SEARCH [J].

FERGUSON, DM ;

RABER, DJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (12) :4371-4378

[8]

GINZBURG SL, 1966, VALLEY METHOD PROBLE

[9] HOW MANY CONFORMERS ARE THERE FOR SMALL N-ALKANES - CONSEQUENCES OF ASYMMETRIC DEFORMATION IN GG SEGMENT [J].

GOTO, H ;

OSAWA, E ;

YAMATO, M .

TETRAHEDRON, 1993, 49 (02) :387-396

[10] AN EFFICIENT ALGORITHM FOR SEARCHING LOW-ENERGY CONFORMERS OF CYCLIC AND ACYCLIC MOLECULES [J].

GOTO, H ;

OSAWA, E .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1993, (02) :187-198

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