A comparison of the low mode and Monte Carlo conformational search methods

被引：32

作者：

Parish, C ^{[1
]}

Lombardi, R ^{[1
]}

Sinclair, K ^{[1
]}

Smith, E ^{[1
]}

Goldberg, A ^{[1
]}

Rappleye, M ^{[1
]}

Dure, M ^{[1
]}

机构：

[1] Hobart & William Smith Coll, Dept Chem, Geneva, NY 14456 USA

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2002年 / 21卷 / 02期

关键词：

Low Mode; Monte Carlo; conformational analysis; molecular flexibility; cyclic urea; mosher amide; polyazamacrolide;

D O I：

10.1016/S1093-3263(02)00144-4

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

The Low Mode (LM) and Monte Carlo (MC) conformational search methods were compared on three diverse molecular systems; (4R, 5S, 6S, 7R)-hexahydro-5,6-dihydroxy-1,3,4,7-tetrakis(phenylmethyl)-2H-1,3-diazapin-2-one (1),2-methoxy-2-phenyl-2-triflouromethyl-N-alpha-methyl benzyl propanamide (2) and a trimeric 39-membered polyazamacrolide (3). We find that either method, or a combination of the methods, is equally efficient at searching the conformational space of the smaller molecular systems while a 50:50 hybrid of Low Mode and Monte Carlo is most efficient at searching the space of the larger molecular system. (C) 2002 Elsevier Science Inc. All rights reserved.

引用

页码：129 / 150

页数：22

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