TY - JOUR
T1 - pyDockWEB
T2 - A web server for rigid-body protein-protein docking using electrostatics and desolvation scoring
AU - Jiménez-García, Brian
AU - Pons, Carles
AU - Fernández-Recio, Juan
N1 - Funding Information:
Funding: Spanish Ministry of Science and Innovation [BIO2010-22324]. Conflict of Interest: none declared.
PY - 2013/7/1
Y1 - 2013/7/1
N2 - Summary: pyDockWEB is a web server for the rigid-body docking prediction of protein-protein complex structures using a new version of the pyDock scoring algorithm. We use here a new custom parallel FTDock implementation, with adjusted grid size for optimal FFT calculations, and a new version of pyDock, which dramatically speeds up calculations while keeping the same predictive accuracy. Given the 3D coordinates of two interacting proteins, pyDockWEB returns the best docking orientations as scored mainly by electrostatics and desolvation energy.
AB - Summary: pyDockWEB is a web server for the rigid-body docking prediction of protein-protein complex structures using a new version of the pyDock scoring algorithm. We use here a new custom parallel FTDock implementation, with adjusted grid size for optimal FFT calculations, and a new version of pyDock, which dramatically speeds up calculations while keeping the same predictive accuracy. Given the 3D coordinates of two interacting proteins, pyDockWEB returns the best docking orientations as scored mainly by electrostatics and desolvation energy.
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U2 - 10.1093/bioinformatics/btt262
DO - 10.1093/bioinformatics/btt262
M3 - Article
C2 - 23661696
AN - SCOPUS:84879916282
SN - 1367-4803
VL - 29
SP - 1698
EP - 1699
JO - Bioinformatics
JF - Bioinformatics
IS - 13
ER -