Dmitri Beglov, Ph.D.
Ph.D., Molecular Biophysics, Moscow Institute of Physics and Technology, Moscow, Russia M.Sci., Chemistry, Moscow Institute of Physics and Technology, Moscow, Russia
Fax: (617) 353-6766
Office: ERB 217; Office hours: By appointment
Computational chemistry and biology; protein structure and function; computational characterization and prediction of biomolecular interactions.
Molecular modeling of biological channels.
Computational screening in drug design.
Prediction and characterization of protein-protein interactions.
Potential functions for protein docking and computational solvent mapping.
Selected Recent Publications
Brenke R, Hall DR, Chuang G-Y, Comeau SR, Bohnuud T, Beglov D, Schueler-Furman O, Vajda S, Kozakov D. Application of asymmetric statistical potentials to antibody-protein docking. Bioinformatics. 28(20):2608-2614. (2012)
Bohnuud T, Beglov D, Ngan CH, Zerbe B, Hall DR, Brenke R, Vajda S, Frank- Kamenetskii MD, Kozakov D. Computational mapping reveals dramatic effect of Hoogsteen breathing on duplex DNA reactivity with formaldehyde. Nucleic Acids Research. 40(16):7644-7652. (2012)
Mirzaei H, Beglov D, Paschalidis IC, Vajda S, Vakili P, Kozakov D. Rigid Body Energy Minimization on Manifolds for Molecular Docking. Journal of Chemical Theory and Computation. :120821123549006. (2012)
Ngan CH, Bohnuud T, Mottarella SE, Beglov D, Villar EA, Hall DR, Kozakov D, Vajda S. FTMAP: extended protein mapping with user-selected probe molecules. Nucleic Acids Research. 40(W1):W271-W275 (2012)
Beglov D, Hall DR, Brenke R, Shapovalov MV, Dunbrack RL, Kozakov D, Vajda S. Minimal ensembles of side chain conformers for modeling protein-protein interactions. Proteins: Structure, Function, and Bioinformatics. 80(2):591-601. (2012)
Kozakov D, Hall DR, Chuang G-Y, Cencic R, Brenke R, Grove LE, Beglov D, Pelletier J, Whitty A, Vajda S. Structural conservation of druggable hot spots in protein-protein interfaces. Proceedings of the National Academy of Sciences. 108(33):13528-13533 (2011)
Kozakov D, Chuang G-Y, Beglov D, Vajda S. Where does amantadine bind to the influenza virus M2 proton channel? Trends in Biochemical Sciences. (2010)
Ngan CH, Beglov D, Rudnitskaya AN, Kozakov D, Waxman DJ, Vajda S. The Structural Basis of Pregnane X Receptor Binding Promiscuity. Biochemistry. 48(48):11572-11581. (2009)
Beglov D, Lee C-J, De Biasio A, Kozakov D, Brenke R, Vajda S, Beglova N. Structural insights into recognition of β2-glycoprotein I by the lipoprotein receptors. Proteins: Structure, Function, and Bioinformatics. 77(4):940-949.(2009)
Chuang G-Y, Kozakov D, Brenke R, Beglov D, Guarnieri F, Vajda S. Binding Hot Spots and Amantadine Orientation in the Influenza A Virus M2 Proton Channel. Biophysical Journal. 97(10):2846-2853. (2009)