Elastic Potential Grids: Accurate and Efficient Representation of Intermolecular Interactions for Fully Flexible Docking

Abstract

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. Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.