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Escher: A new docking procedure applied to the reconstruction of protein tertiary structure
Author(s) -
Ausiello G.,
Cesareni G.,
HelmerCitterich M.
Publication year - 1997
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/(sici)1097-0134(199708)28:4<556::aid-prot9>3.0.co;2-7
Subject(s) - docking (animal) , escher , searching the conformational space for docking , complementarity (molecular biology) , chemistry , protein tertiary structure , equilateral triangle , computer science , biological system , protein structure , geometry , mathematics , biology , biochemistry , programming language , medicine , nursing , genetics
Evaluation of Surface Complementarity, Hydrogen bonding, and Electrostatic interaction in molecular Recognition (ESCHER) is a new docking procedure consisting of three modules that work in series. The first module evaluates the geometric complementarity and produces a set of rough solutions for the docking problem. The second module identifies molecular collisions within those solutions, and the third evaluates their electrostatic complementarity. We describe the algorithm and its application to the docking of cocrystallized protein domains and unbound components of protein‐protein complexes. Furthermore, ESCHER has been applied to the reassociation of secondary and supersecondary structure elements. The possibility of applying a docking method to the problem of protein structure prediction is discussed. Proteins 28:556–567, 1997. © 1997 Wiley‐Liss, Inc.