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Jagadeesh Mavinahalli N., Ph.D.
Aurigene Discovery Technologies Limited
39-40, KIADB Industrial Area
Electronic City Phase II, Hosur Road
Ph: +91-80 2852 1314 Ext: 120/411
Fax: +91-80 2852 6285
Structure Based Drug Discovery
Research: Molecular recognition and inhibitor design for Proteases and Kinases.
Dec. 2001 - Sept. 2003
Mentor: Prof. Heather A. Carlson
Research: Ligand Recognition in Folyl Polyglutamate Synthetase (FPGS).
Oct. 1999 - Nov. 2001
Mentor: Prof. Dr. Walter Thiel
Research: Design of Catalysts for Hydrosilylation Reaction. And, DFT investigation of the single-center, two-state model for the broken rate order of transition metal catalyzed olefin polymerization.
Oct. 2004 - July 2000
Mentor: Prof. Jayaraman Chandrasekhar
Thesis: Theoretical Studies of Electronic Effects on Structure and Reactivity of Highly Unsaturated Organic Systems.
1992 – 1994
Aurigene Discovery Technologies Ltd., Bangalore, India
(Oct. 2003 - present)
Continuously applied various computational chemistry and chemo-informatics techniques like Ab initio, Semiempirical, MD/MC (Molecular Dynamics and Monte Carlo) simulations, QSAR, CoMFA modeling, pharmacophore modeling, database search/screening, database building, homology modeling, and diversity analysis using various software applications like NWChem, MOPAC, MOE, SYBYL, GROMACS, Catalyst, and DVS-Solutions. I effectively interact with medicinal chemists, aiding them or seeking valuable inputs to design better compounds having therapeutic value.
Worked in close collaboration with synthetic chemists, biologists, X-ray crystallographers and NMR scientists to design focused library of small compounds for various protein targets in the class of proteases and kinases. ADME-property screening, Protein Ligand Docking (FlexX), Diversity analysis and Cluster analysis were employed intensively for designing focused library of small molecules. It was gratifying to note that many of my focused library yielded good leads, which we are presently optimizing. Close interaction with other members of multidisciplinary 'structure guided drug discovery' group gave me good idea about lead optimization techniques.
Designed and maintained database of diverse set of small molecular scaffolds. Applied various computational techniques to tackle problems related to drug discovery. Gained in depth experience with ligand based and receptor based pharmacophore generation and screening. Taught basic molecular modeling techniques to medicinal chemists. Did system administration of UNIX workstations. Installed and maintained various softwares for the computational chemistry group.
Used Python for writing compter programs for our routine tasks and also for adding modules, plugins for software package PyMOL.
University of Michigan, Ann Arbor, MI, USA
Department: College of Pharmacy
(Dec. 2001 - Sept. 2003)
Research focused on improving procedures for creating receptor-based pharmacophore models using the protein Folylpolyglutamate synthetase (FPGS). Study aimed in understanding the structure, function and ligand recognition of FPGS. Gained in-depth experience with Molecular Operating Environment (MOE) and SVL commands for working with proteins for ligand docking, homology modeling, sequence alignment and other techniques which assist in small molecular inhibitor design. Also, got exposed to developing force field parameters and for performing Molecular Dynamics simulation for understanding dynamics of protein structures using AMBER suite of programs. Developed force field parameters for the ligand Folate for the MD simulation with the protein FPGS and ATP.
Max-Planck-Institute, Mülheim an der Ruhr, NRW, Germany
Department: Computational Theoretical Chemistry
(Oct. 1999 - Nov. 2001)
Worked in close collaboration with industry (Consortium für elektrochemische Industrie GmbH, Munich, Germany). Exposed to direct application of quantum chemical techniques to tackle industrial research problems. In particular, in the field of Organometallic catalysis for polymerization reactions. Extended my help to industrial collaborators to fine-tune their working catalyst with substituents to obtain quality catalyst with desired activity. Diversified my experience to compute electronic properties of organometallic systems in addition to previous knowledge with organic systems. Programs used for this research work were Gaussian 98, GAMESS (US) and NWChem.
Indian Institute of Science, Bangalore, Karnataka, India
Department: Organic Chemistry
(Oct. 1994 - Jul. 2000)
THESIS: Theoretical Studies of Electronic Effects on Structure and Reactivity of Highly Unsaturated Organic Systems.
Gained extensive experience in electronic structure calculations using various methodologies like Ab Initio, Density Functional Theory, Semi-empirical as well as molecular mechanics. Research focused on the elucidation of molecular and electronic structures, energetics, as well as reactivity patterns in organic molecules with many multiple bonds. The systems examined were uniformly of considerable experimental interest. Located transition states for various stereo selective, stereo specific reactions. Quantitative interpretation of electronic effects such as, hyper conjugation, negative hyper conjugation (through NBO analysis) and aromaticity (employing Nucleus Independent Chemical Shift values). Carried out calculation to prediction of band structure on cyclic polyenes and phenylenes.
Wrote programs for routine tasks using Fortran and C. Prepared assignments for Fortran course and taught course students to get started to work with UNIX work stations.
Phone: +1-203-488-8201, Fax: +1-203-488-9540
Prof. Dr. Walter Thiel
Max-Planck-Institut für Kohlenforschung
Kaiser-Wilhelm-Platz 1 45470 Mülheim an der Ruhr, Germany
Phone: +49-208-306-2150, Fax: +49-208-306-2996
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© 2005 M.N.Jagadeesh