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Elastic Potential Grids: Accurate and Efficient Representation of Intermolecular Interactions for Fully Flexible Docking
Author(s) -
Kazemi Sina,
Krüger Dennis M.,
Sirockin Finton,
Gohlke Holger
Publication year - 2009
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200900146
Subject(s) - grid , computer science , docking (animal) , representation (politics) , flexibility (engineering) , theoretical computer science , computation , intersection (aeronautics) , homogeneous , algorithm , mathematics , statistical physics , geometry , physics , engineering , medicine , statistics , nursing , politics , political science , law , aerospace engineering
Potential fields represented by irregular, deformable 3D grids provide an accurate and efficient lookup table function for evaluating intermolecular interactions in docking algorithms that consider target flexibility. Target movements can be translated into appropriate displacements of grid intersection points in a binding site region if the irregular deformable 3D grid is modeled as a homogeneous linear elastic body.