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| == Research Interests ==
| | https://maldescientific.com/ |
| Force field for heteromolecules: parameterization and topology builder <br>
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| Biomolecular and small molecule simulations <br>
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| Free Energy (FE) Calculations <br>
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| Computational Drug Design, molecular dynamics and quantum mechanical calculations <br>
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| == Current Projects ==
| | https://atb.uq.edu.au/ |
| Automated topology builder for heteromolecules <br>
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| Solvation Free Energy calculations for a fragment database <br>
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| Single Step Free Energy Perturbation calculations for virtual screening in fragment-based drug design <br>
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| == Research Grants ==
| | http://orcid.org/0000-0002-8181-1619 |
| “Development of methodology for high throughput free energy calculations in drug design Applications”. Australian Research Council (ARC) Discovery Project, 2009-2011, AUD 2,59,000. <br>
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| “Homology modeling of dihydroorotate dehydrogenase from Plasmodium falciparum for the purpose of designing selective inhibitors”, CSIR (Council of Scientific and Industrial Research, India), 2005-2007 <br>
| | http://www.researcherid.com/rid/A-5341-2010 |
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| == Awards and Fellowships ==
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| '''2006'''<br>
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| IBM-Zerner Fellowship, Travel grant from CSIR, India and DST (Department of Science and Technology), India to attend Sanibel Symposium 2006 at Florida, USA <br>
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| '''2004-2006'''<br>
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| Senior Research Fellowship from CSIR, India <br>
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| '''2003-2004'''<br>
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| Project Associateship from UGC (Universities Grants Commission), India <br>
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| '''2002-2003'''<br>
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| Senior Research Fellowship from CSIR, India under NMITLI project on Bioinformatics <br>
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| '''2000-2001'''<br>
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| UGC Fellowship during M.S. (Pharm) and Gold Medal for M. S. (Pharm) <br>
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| '''1999, 2000'''<br>
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| Best Student Award during Third and Final year B. Pharm <br>
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| '''1996-2000'''<br>
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| Scholarships during all four years of B. Pharm, IPA (Indian Pharmaceutical Association) Gold Medal.
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| == Academic ==
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| '''B. Pharm.''' Bombay College of Pharmacy, University of Mumbai, India 2000 <br>
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| '''MS (Pharm)''' (Medicinal Chemistry) National Institute of Pharmaceutical Education and Research (NIPER), India 2001 <br>
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| '''PhD''' (Pharmaceutical Chemistry), Bombay College of Pharmacy, University of Mumbai, India 2006 <br>
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| == Positions ==
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| '''2007-present''' <br>
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| Postdoctoral Research Fellow, MD Group, University of Queensland <br>
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| '''2003-2006''' <br>
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| PhD Student, Bombay College of Pharmacy (University of Mumbai) <br>
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| '''2002-2003''' <br>
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| Senior Research Fellow, Dept of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Mohali, India <br>
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| '''2002''' <br>
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| Chemist, Molecular Modelling and Drug Design Lab, Dr. Reddy’s Research Foundation, Hyderabad, India <br>
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| '''2000-2001'''<br>
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| M.S. Student, NIPER, India
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| == Selected Publications ==
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| 1. '''Malde AK''' and Mark AE. "Binding and Enantiomeric Selectivity of Threonyl-tRNA Synthetase." J. Am. Chem. Soc., 2009, 131 (11), 3848-3849.
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| 2. Verma J, Khedkar V, Khedkar SA, '''Malde AK''', Prabhu A, Coutinho EC. “A Comprehensive Analysis of the Thermodynamic Events involved in Ligand-Receptor Binding using CoRIA and its variants”. Journal of Computer-Aided Molecular Design, 2008, 22, 91-104 <br>
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| 3. '''Malde AK''', Srivastava SS, Coutinho EC. “Understanding Interactions of Gastric Inhibitory Peptide (GIP) with its Receptor through NMR and Molecular Modelling”. Journal of Peptide Science, 2007, 13, 287-300 <br>
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| 4. Khedkar SA, '''Malde AK''', Coutinho EC. “Design of Inhibitors against MurF Enzyme of S. pneumoniae using Docking, 3D-QSAR and De Novo Design” Journal of Chemical Information & Modeling, 2007, 47, 1839-1846 <br>
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| 5. '''Malde AK''', Khedkar SA, Coutinho EC. “The B(OH)-NH Isostere is a Surrogate for the Amide bond (CO-NH) in Peptides: An Ab Initio Study”. Journal of Chemical Theory and Computation 2007, 3, 619-627 <br>
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| 6. Khedkar SA, '''Malde AK''', Coutinho EC “Pharmacophore Modeling in Drug Discovery and Development: An Overview”. Medicinal Chemistry, 2007, 3, 187–197 <br>
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| 7. Datar PA, Khedkar SA, '''Malde AK''' and Coutinho EC. “Comparative Residue Interaction Analysis (CoRIA): A 3D-QSAR Approach to Explore the Binding Contributions of Active Site Residues with Ligands”. Journal of Computer-Aided Molecular Design, 2006, 20, 343–360 <br>
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| 8. Nayyar A, '''Malde A''', Coutinho E, Jain R. “Three-dimensional Quantitative Structure (3D-QSAR) Activity Relationship Studies on Ring-substituted Quinoline Class of Anti-tuberculosis Agents”. Bioorganic & Medicinal Chemistry, 2006, 14, 847-856 <br>
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| 9. Khedkar SA, '''Malde AK''', Coutinho EC. “Comparative Protein Modeling of Methionine S-Adenosyltransferase (MAT) Enzyme from M. tuberculosis: A Potential Target for Antituberculosis Drug Discovery”. Journal of Molecular Graphics and Modelling, 2005, 23(4), 355-366 <br>
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| 10. Bharatam PV, Iqbal P, '''Malde A''', Tiwari R. “Electron Delocalization in Aminoguanidines”. Journal of Physical Chemistry A, 2004, 108, 10509-10517 <br>
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| 11. Chakraborti AK, Gopalakrishnan B, Sobhi ME, '''Malde AK'''. “3D-QSAR Studies on Thieno[3,2-d]pyrimidines as Phosphodiesterase IV Inhibitors”. Bioorganic & Medicinal Chemistry Letters, 2003, 13 (8), 1403-1408 <br>
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| == Presentations ==
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| '''Oral Presentations''' <br>
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| “Comparative Molecular Field Analysis (CoMFA): Method and Applications.” Invited talk at Workshop on Computational techniques in Drug Development at Molecular Mechanisms of Disease and Drug Action (MMDDA-2005) Conference on November 15, 2005 at Saha Institute of Nuclear Physics, Kolkata, India. <br>
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| “The Omega Space of N-methylacetamide, N-hydroxy-N-methylacetamide and its Boron Isostere”. Oral presentation at National Symposium on Recent Trends in Molecular and Medical Biophysics (Indian Biophysics Society) organized by University of Pune during January 22 – 25, 2005 at Pune, India. <br>
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| '''Poster Presentations'''<br>
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| “High Throughput Free Energy Calculations: Application to Solvation Free Energy Estimation”. Poster presentation at World Association of Theoretical and Computational Chemists (WATOC) 2008, during September 14 – 19 at Sydney Convention and Exhibition Center, Australia. <br>
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| “The ω, φ, and ψ Preferences of Boron Peptides”. Poster presentation at 46th Sanibel Symposium organized by the Quantum Theory Project (QTP) group of University Florida, USA during 26 February – 3 March 2006 at St. Simon’s Island, Georgia, USA. <br>
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| “Three-dimensional quantitative structure (3D-QSAR) activity relationship studies on ring-substituted quinoline class of anti-tuberculosis agents”. Poster presentation at Molecular Mechanisms of Disease and Drug Action (MMDDA-2005) Conference held during November 16-18, 2005 at Saha Institute of Nuclear Physics, Kolkata, India.<br>
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| “Electron delocalization in Guanidines”. Poster presentation at 5th National Symposium in Chemistry organized by Chemical Research Society of India (CRSI) held in February 2003 at Chennai, India. <br>
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| “Computer-aided design of PDE IV inhibitors: Comparative Molecular Field Analysis (CoMFA) of some Thieno[3,2-d]pyrimidine derivatives”. Poster presentation at 54th Indian Pharmaceutical Congress (IPC) held during December 2002 at Pune, India.<br>
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| == Other Conferences ==
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| National Symposium on Advances in Magnetic Resonance and its Applications & 12th National Magnetic Resonance Society (NMRS) Meeting during October 8-11, 2005 at Gulmarg, Kashmir and RRL, Jammu, India <br>
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| XXIst International Conference on Magnetic Resonance in Biological Systems (ICMRBS) organized by Nuclear Magnetic Resonance Society (NMRS) during January 16 –21, 2005 at Hyderabad, India <br>
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| National Symposium on Cellular and Molecular Biophysics (Indian Biophysics Society); organized by Department of Biophysics, National Institute of Mental Health and Neuro Sciences (NIMHANS) held during January 14-17, 2004 at Bangalore, India <br>
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| == Contact Details ==
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| ARC Australian Postdoctoral Fellow <br>
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| Molecular Dynamics Group <br>
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| School of Molecular and Microbial Sciences (SMMS) <br>
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| Chemistry Building (#68) <br>
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| The University of Queensland <br>
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| St. Lucia Campus, Brisbane, QLD 4072 <br>
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| Australia <br>
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| '''email''': a.malde_at_uq.edu.au <br>
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| '''Fax''': +61 7 3365 3872 <br>
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