Intersurf: dynamic interface between proteins

Nicolas Ray (1) , Xavier Cavin (1) , Jean-Claude Paul (2) , Bernard Maigret (3, 4)

1 ISA - Models, algorithms and geometry for computer graphics and vision
2 THU - Tsinghua University [Beijing]
3 SRSMC - Structure et Réactivité des Systèmes Moléculaires Complexes
4 LCT - Laboratoire de chimie théorique

Protein docking is a fundamental biological process that links two proteins. This link is typically defined by an interaction between two large zones of the protein boundaries. Visualizing such an interface is useful to understand the process thanks to 3D protein structures, to estimate the quality of docking simulation results, and to classify interactions in order to predict docking affinity between classes of interacting zones. Since the interface may be defined by a surface that separates the two proteins, it is possible to create a map of interaction that allows comparisons to be performed in 2D. This paper presents a very fast algorithm that extracts an interface surface and creates a valid and low-distorted interaction map. Another benefit of our approach is that a pre-computed part of the algorithm enables the surface to be updated in real-time while residues are moved.

Domaines: Synthèse d'image et réalité virtuelle [cs.GR]

Nicolas Ray, Xavier Cavin, Jean-Claude Paul, Bernard Maigret. Intersurf: dynamic interface between proteins. Journal of Molecular Graphics and Modelling, 2005, 23 (4), pp.347-354. ⟨10.1016/j.jmgm.2004.11.004⟩. ⟨inria-00105634⟩