A MODIFIED MM2 FORCE-FIELD FOR BLEOMYCIN ANALYSIS

被引：11

作者：

CHARLES, R ^{[1
]}

GANLYCUNNINGHAM, M ^{[1
]}

WARREN, R ^{[1
]}

ZIMMER, M ^{[1
]}

机构：

[1] CONNECTICUT COLL, DEPT CHEM, BOX 5618, NEW LONDON, CT 06320 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1992年 / 265卷 / 3-4期

关键词：

D O I：

10.1016/0022-2860(92)80115-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：

New MM2 parameters for the cobalt binding site in cobalt-bleomycin, a potent antitumor antibiotic, are presented. These force constants were successfully used to model crystal structures of two cobalt-bleomycin analogues. Calculations on the bithiazole part of bleomycin show that the trans form is more stable than the cis form. It is also shown that conformational searches are necessary even in small inorganic molecules.

引用

页码：385 / 395

页数：11

共 33 条

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