Computing and displaying intermolecular negative volume for docking

TitleComputing and displaying intermolecular negative volume for docking
Publication TypeJournal Articles
Year of Publication2006
AuthorsLee C, Varshney A
JournalScientific visualization: the visual extraction of knowledge from data
Pagination49 - 64
Date Published2006///

Protein docking is a Grand Challenge problem that is crucial to our understanding of biochemical processes. Several protein docking algorithms use shape complementarity as the primary criterion for evaluating the docking candidates. The intermolecular volume and area between docked molecules is useful as a measure of the shape complementarity. In this paper we discuss an algorithm for interactively computing intermolecular negative volume and the area of docking site using graphics hardware. We also present the design considerations for building an interactive 3D visualization tool for visualizing intermolecular negative volumes.