BMC Biophys 2016 21;9. Epub 2016 Apr 21.
Institute of Complex Systems: Structural Biochemistry (ICS-6), Forschungszentrum Jülich GmbH, Jülich, 52425 Germany ; Institute of Theoretical and Computational Chemistry, Heinrich Heine University Düsseldorf, Universitätsstr. 1, Düsseldorf, 40225 Germany.
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J Mol Biol 2008 Mar 30;377(3):914-34. Epub 2008 Jan 30.
Department of Pharmaceutical Chemistry, University of California, San Francisco, 1700 4th Street, San Francisco, CA 94158-2330, USA.
Molecular docking computationally screens thousands to millions of organic molecules against protein structures, looking for those with complementary fits. Many approximations are made, often resulting in low "hit rates." A strategy to overcome these approximations is to rescore top-ranked docked molecules using a better but slower method. Read More
Proteins 2008 Jul;72(1):270-9
Bioinformatics Program, Boston University, Boston, Massachusetts 02215, USA.
To determine the structures of protein-protein interactions, protein docking is a valuable tool that complements experimental methods to characterize protein complexes. Although protein docking can often produce a near-native solution within a set of global docking predictions, there are sometimes predictions that require refinement to elucidate correct contacts and conformation. Previously, we developed the ZRANK algorithm to rerank initial docking predictions from ZDOCK, a docking program developed by our lab. Read More
Phys Chem Chem Phys 2016 Aug;18(32):22129-39
College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China. and State Key Lab of CAD&CG, Zhejiang University, Hangzhou, Zhejiang 310058, P. R. China.
Understanding protein-protein interactions (PPIs) is quite important to elucidate crucial biological processes and even design compounds that interfere with PPIs with pharmaceutical significance. Protein-protein docking can afford the atomic structural details of protein-protein complexes, but the accurate prediction of the three-dimensional structures for protein-protein systems is still notoriously difficult due in part to the lack of an ideal scoring function for protein-protein docking. Compared with most scoring functions used in protein-protein docking, the Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) and Molecular Mechanics/Poisson Boltzmann Surface Area (MM/PBSA) methodologies are more theoretically rigorous, but their overall performance for the predictions of binding affinities and binding poses for protein-protein systems has not been systematically evaluated. Read More
BMC Bioinformatics 2012 Sep 11;13:228. Epub 2012 Sep 11.
Physics Department T38, Technical University Munich, James Franck Str. 1, 85748 Garching, Germany.
Background: Protein-DNA interactions are important for many cellular processes, however structural knowledge for a large fraction of known and putative complexes is still lacking. Computational docking methods aim at the prediction of complex architecture given detailed structures of its constituents. They are becoming an increasingly important tool in the field of macromolecular assemblies, complementing particularly demanding protein-nucleic acids X ray crystallography and providing means for the refinement and integration of low resolution data coming from rapidly advancing methods such as cryoelectron microscopy. Read More