New conformational search method based on local torsional deformations for cyclic molecules, loops in proteins, and dense polymer systems

被引：25

作者：

Baysal, C ^{[1
]}

Meirovitch, H ^{[1
]}

机构：

[1] FLORIDA STATE UNIV,SUPERCOMP COMPUTAT RES INST,TALLAHASSEE,FL 32306

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 17期

关键词：

D O I：

10.1063/1.472607

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：

We propose a conformational search method, based on local torsional deformations (LTD) for locating the low energy structures of cyclic peptides, loops in proteins or dense polymer systems. LTD is applied preliminarily to cycloundecane modeled by the MM2 force field, and is found to be more efficient than other techniques. (C) 1996 American Institute of Physics.

引用

页码：7868 / 7871

页数：4

共 47 条

[1] LOCAL DEFORMATION STUDIES OF CHAIN MOLECULES - DIFFERENTIAL CONDITIONS FOR CHANGES OF DIHEDRAL ANGLES [J].

BRAUN, W .

BIOPOLYMERS, 1987, 26 (10) :1691-1704

[2] PREDICTION OF THE FOLDING OF SHORT POLYPEPTIDE SEGMENTS BY UNIFORM CONFORMATIONAL SAMPLING [J].

BRUCCOLERI, RE ;

KARPLUS, M .

BIOPOLYMERS, 1987, 26 (01) :137-168

[3] STRUCTURE OF ANTIBODY HYPERVARIABLE LOOPS REPRODUCED BY A CONFORMATIONAL SEARCH ALGORITHM [J].

BRUCCOLERI, RE ;

HABER, E ;

NOVOTNY, J .

NATURE, 1988, 335 (6190) :564-568

[4]

BRUSCHWEILER R, 1991, Journal of Biomolecular NMR, V1, P3, DOI 10.1007/BF01874565

[5]

BURKET U, 1982, MOL MECH

[6]

Carlacci L, 1996, J COMPUT CHEM, V17, P1002, DOI 10.1002/(SICI)1096-987X(199606)17:8<1002::AID-JCC9>3.0.CO

[7]

2-Y

[8] 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

[9] NMR ANALYSIS OF MOLECULAR FLEXIBILITY IN SOLUTION - A NEW METHOD FOR THE STUDY OF COMPLEX DISTRIBUTIONS OF RAPIDLY EXCHANGING CONFORMATIONS - APPLICATION TO A 13-RESIDUE PEPTIDE WITH AN 8-RESIDUE LOOP [J].

CICERO, DO ;

BARBATO, G ;

BAZZO, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (03) :1027-1033

[10] A CONCERTED ROTATION ALGORITHM FOR ATOMISTIC MONTE-CARLO SIMULATION OF POLYMER MELTS AND GLASSES [J].

DODD, LR ;

BOONE, TD ;

THEODOROU, DN .

MOLECULAR PHYSICS, 1993, 78 (04) :961-996

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