title: GPU.proton.DOCK: Genuine Protein Ultrafast proton equilibria consistent DOCKing.
abstract: GPU.proton.DOCK (Genuine Protein Ultrafast proton equilibria consistent DOCKing) is a state of the art service for in silico prediction of protein-protein interactions via rigorous and ultrafast docking code. It is unique in providing stringent account of electrostatic interactions self-consistency and proton equilibria mutual effects of docking partners. GPU.proton.DOCK is the first server offering such a crucial supplement to protein docking algorithms--a step toward more reliable and high accuracy docking results. The code (especially the Fast Fourier Transform bottleneck and electrostatic fields computation) is parallelized to run on a GPU supercomputer. The high performance will be of use for large-scale structural bioinformatics and systems biology projects, thus bridging physics of the interactions with analysis of molecular networks. We propose workflows for exploring in silico charge mutagenesis effects. Special emphasis is given to the interface-intuitive and user-friendly. The input is comprised of the atomic coordinate files in PDB format. The advanced user is provided with a special input section for addition of non-polypeptide charges, extra ionogenic groups with intrinsic pK(a) values or fixed ions. The output is comprised of docked complexes in PDB format as well as interactive visualization in a molecular viewer. GPU.proton.DOCK server can be accessed at http://gpudock.orgchm.bas.bg/.
authors.affiliation: Biophysical Chemistry Group, Institute of Organic Chemistry, Bulgarian Academy of Sciences, and Department of Physics, Sofia University, Sofia, Bulgaria. alexkant@orgchm.bas.bg
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Kantardjiev
mesh_terms: D000465:Algorithms; D005583:Fourier Analysis; D046912:Multiprotein Complexes / Q000737:chemistry* / Q000235:genetics; D016296:Mutagenesis; D025941:Protein Interaction Mapping / Q000379:methods*; D011522:Protons; D012984:Software; D055672:Static Electricity
chemical_list: D046912:Multiprotein Complexes; D011522:Protons