Molecular Modelling Studies on the Catalytic Mechanism of Candida Rugosa Lipase

被引：0

作者：

Peter Monecke

Rudolf Friedemann

Stefan Naumann

René Csuk

机构：

[1] Institute of Organic Chemistry,

[2] Martin-Luther-University Halle-Wittenberg,undefined

[3] Kurt-Mothes-Strasse 2,undefined

[4] D-06120 Halle (Saale),undefined

[5] Germany. Tel: +49-345 5525668; Fax: +49-345 5527608. E-mail: friedemann@chemie.uni-halle.de,undefined

来源：

Molecular modeling annual | 1998年 / 4卷

关键词：

Keywords Computer simulations; Catalytic mechanism; Ester hydrolysis; Protein modelling; Molecular orbital calculations;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Quantum chemical and molecular dynamics investigations have been performed on model systems for Candida rugosa lipase (CRL) to study mechanistic and conformational features of the catalytic hydrolysis. Based on X-ray data, a simplified model of the CRL substrate complex was created for the PM3 and ab initio calculations, including the amino acid residues both of the catalytic triad and the oxyanion hole.

引用

页码：395 / 404

页数：9

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