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Molecular surface representations by sparse critical points
Author(s) -
Lin Shuo Liang,
Nussinov Ruth,
Fischer Daniel,
Wolfson Haim J.
Publication year - 1994
Publication title -
proteins: structure, function, and bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.699
H-Index - 191
eISSN - 1097-0134
pISSN - 0887-3585
DOI - 10.1002/prot.340180111
Subject(s) - representation (politics) , surface (topology) , computer science , surface protein , visualization , theoretical computer science , artificial intelligence , mathematics , geometry , biology , virology , politics , political science , law
We have defined a molecular surface representation that describes precisely and concisely the complete molecular surface. The representation consists of a limited number of critical points disposed at key locations over the surface. These points adequately represent the shape and the important characteristics of the surface, despite the fact that they are modest in number. We expect the representation to be useful in areas such as molecular recognition and visualization. In particular, using this representation, we are able to achieve accurate and efficient protein–protein and protein–small molecule docking. © 1994 John Wiley & Sons, Inc.