ON FINDING STATIONARY STATES ON LARGE-MOLECULE POTENTIAL-ENERGY SURFACES

被引：86

作者：

NGUYEN, DT ^{[1
]}

CASE, DA ^{[1
]}

机构：

[1] UNIV CALIF DAVIS,DEPT CHEM,DAVIS,CA 95616

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1985年 / 89卷 / 19期

关键词：

D O I：

10.1021/j100265a018

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：

引用

页码：4020 / 4026

页数：7

共 34 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] SEARCH FOR STATIONARY-POINTS ON SURFACE [J].

BANERJEE, A ;

ADAMS, N ;

SIMONS, J ;

SHEPARD, R .

JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (01) :52-57

[3] A NEW EFFICIENT METHOD FOR LOCATING SADDLE POINTS [J].

BELL, S ;

CRIGHTON, JS ;

FLETCHER, R .

CHEMICAL PHYSICS LETTERS, 1981, 82 (01) :122-126

[4] LOCATING TRANSITION-STATES [J].

BELL, S ;

CRIGHTON, JS .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (06) :2464-2475

[5] ON FINDING TRANSITION-STATES [J].

CERJAN, CJ ;

MILLER, WH .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06) :2800-2806

[6] MINIMIZATION OF POLYPEPTIDE ENERGY .11. METHOD OF GENTLEST ASCENT [J].

CRIPPEN, GM ;

SCHERAGA, HA .

ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS, 1971, 144 (02) :462-&

[7] Some studies concerning rotating axes and polyatomic molecules [J].

Eckart, C .

PHYSICAL REVIEW, 1935, 47 (07) :552-558

[8]

Fletcher R., 2013, PRACTICAL METHODS OP

[9] ROLE OF STRUCTURAL FLEXIBILITY IN CONFORMATIONAL CALCULATIONS - APPLICATION TO ACETYLCHOLINE AND BETA-METHYLACETYLCHOLINE [J].

GELIN, BR ;

KARPLUS, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (24) :6996-7006

[10]

GELIN BR, 1975, P NATL ACAD SCI US, V72, P200

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