PARAMETRIZATION OF A FORCE-FIELD FOR STUDYING SOME BETA-LACTAMS

被引:4
作者
FERNANDEZ, B
RIOS, MA
机构
[1] Departamento de Química Física, Facultad de Química, Universidad de Santiago de Compostela, Santiago de Compostela
关键词
D O I
10.1002/jcc.540150409
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A molecular mechanics force field for studying some beta-lactams was developed from ab initio and experimental data. The optimized parameters allowed accurate calculation of the geometries of both the compounds on which the parametrization was based and others on which the validity of the predictions was checked. (C) 1994 by John Wiley & Sons, Inc.
引用
收藏
页码:455 / 465
页数:11
相关论文
共 17 条
[1]  
BOYD DB, 1977, INT J QUANTUM CHEM, V4, P161
[2]  
BOYD DB, 1982, CHEM BIOL BETA LACTA, P500
[3]   CLAVULANIC ACID AND ITS DERIVATIVES - STRUCTURE ELUCIDATION OF CLAVULANIC ACID AND THE PREPARATION OF DIHYDROCLAVULANIC ACID, ISOCLAVULANIC ACID, ESTERS AND RELATED OXIDATION-PRODUCTS [J].
BROWN, AG ;
CORBETT, DF ;
GOODACRE, J ;
HARBRIDGE, JB ;
HOWARTH, TT ;
PONSFORD, RJ ;
STIRLING, I ;
KING, TJ .
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1, 1984, (04) :635-650
[4]  
BURKERT U, 1982, MOL MECHANICS, P6
[5]   A NEW MODEL PARAMETER SET FOR BETA-LACTAMS [J].
DURKIN, KA ;
SHERROD, MJ ;
LIOTTA, D .
JOURNAL OF ORGANIC CHEMISTRY, 1989, 54 (25) :5839-5841
[6]  
DURKIN KA, 1990, ADV MOL MODEL, V2, P93
[7]   AN ABINITIO 4-21G GRADIENT STUDY OF CLAVULANIC ACID [J].
FERNANDEZ, B ;
VANALSENOY, C .
STRUCTURAL CHEMISTRY, 1992, 3 (05) :321-327
[8]   CONFORMATION AND CHARGE-DISTRIBUTION OF BICYCLIC BETA-LACTAMS - STRUCTURE-ACTIVITY-RELATIONSHIPS [J].
FERNANDEZ, B ;
CARBALLEIRA, L ;
RIOS, MA .
BIOPOLYMERS, 1992, 32 (01) :97-106
[9]  
HANAI K, 1985, B CHEM SOC JPN, V8, P1367
[10]  
HEHRE WJ, 1986, AB INITIO MOL ORBITA, P80