e-Molecular shapes and properties

被引:7
作者
Carpy, AJM [1 ]
Marchand-Geneste, N [1 ]
机构
[1] Univ Bordeaux 1, Lab Phys & Toxico & Chim Syst Nat, CNRS, UMR 5472, F-33405 Talence, France
关键词
shape; molecular surface; shape properties; free resources; molecular modeling software; Internet;
D O I
10.1080/10629360310001623926
中图分类号
O6 [化学];
学科分类号
0703 [化学];
摘要
Due to recent computer technology advances, shape analysis has gained importance in all domains. In drug design and proteomics, molecular surfaces (van der Waals surface, solvent accessible surface, solvent excluded surface, polar surface area, electron density surface, separating surface, etc.), buried surfaces (gap, cleft, cavity, etc.) as well as shape properties of these surfaces, can be easily computed and visualized via the Internet. Freely available resources from the Internet for academic use, are reviewed.
引用
收藏
页码:329 / 337
页数:9
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