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| == Research Interests ==
| | https://maldescientific.com/ |
| Computational Drug Design <br>
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| Free Energy (FE) Calculations <br>
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| == Current Projects ==
| | https://atb.uq.edu.au/ |
| FE calculations of Glycogen Phosphorylase inhibitors (antidiabetic agents) <br>
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| Single step perturbation for virtual screening in fragment-based drug design <br>
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| FE calculations on Phenylethanolamine N-methyltransferase (PNMT) inhibitors <br>
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| == Research Grants ==
| | http://orcid.org/0000-0002-8181-1619 |
| "Free Energy Perturbation Analysis of glucopyranose analogs as Glycogen Phosphorylase inhibitors Implications for method development and anti-diabetic drug design", 2008, APAC, Project n63 <br>
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| == Academic ==
| | http://www.researcherid.com/rid/A-5341-2010 |
| B. Pharm. University of Mumbai, India 2000 <br>
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| MS (Pharm) National Institute of Pharmaceutical Education and Research (NIPER), India 2001 <br>
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| PhD Pharmaceutical Chemistry, University of Mumbai, India 2006 <br>
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| == Selected Publications ==
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| 1. 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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| 2. '''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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| 3. '''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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| 4. 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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| 5. 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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| 6. 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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| 7. 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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| 8. 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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