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| ResearcherID: [http://www.researcherid.com/rid/A-5341-2010 A-5341-2010]
| | https://maldescientific.com/ |
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| http://network.nature.com/people/U3E2C3D2E/profile
| | https://atb.uq.edu.au/ |
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| [[Image:Alpesh_lychee.png|left|200px]]
| | http://orcid.org/0000-0002-8181-1619 |
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| '''Alpeshkumar MALDE (ALPESH MALDE)''' <br>
| | http://www.researcherid.com/rid/A-5341-2010 |
| Automated Topology Builder (ATB) and Repository for the GROMOS family of force fields <br>
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| http://compbio.biosci.uq.edu.au/atb/ <br>
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| [[Image:Atb.png]] <br>
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| [[Image:2hkz_crystal.png|thumb|Orientation of L-Ser in the crystal structure 2HKZ could explain selectivity over L-Thr but could not explain enantiomeric selectivity towards D-amino acids.]]
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| [[Image:2hkz_jacs.png|thumb|Thermodynamically stable binding mode revealed by MD simulations and validated by FE calculations could explain both the selectivity as well as the mechanism of enantiomeric selectivity of family of aminoacyl-t-RNA synthetases. http://pubs.acs.org/doi/abs/10.1021/ja9002124 DOI:10.1021/ja9002124]]
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| == Research Interests ==
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| * Small molecule and biomolecular modeling: Molecular dynamics (MD) simulations, free energy (FE) and quantum mechanical (QM) calculations <br>
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| * Force field for heteromolecular ligands and parameterization: Automated force field Topology Builder [http://compbio.biosci.uq.edu.au/atb/ ATB] and Repository <br>
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| * Ligand Binding thermodynamics: Binding modes and affinities of ligands, refinement of ligand binding modes in X-ray crystal complexes <br>
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| * Computational method development in drug design: High throughput free energy calculations <br>
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| == Projects ==
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| * Development of force-field parameters for drug-like molecules <br>
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| * VALIDATION of the [http://compbio.biosci.uq.edu.au/atb/ ATB] [[Image:Atb.png|100px|]] <br>
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| * Deriving force constants for bonded terms from a HESSIAN matrix [[Image:Hessian.png|150px|]]<br>
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| * Binding mode of WARFARIN [[Image:Warfarin.png|150px|]] [[Image:warfarin_2.jpg|150px|]] <br>
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| * Single step high throughput FREE ENERGY calculations [[Image:SSP.png|350px|]] <br>
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| * Force field for BORON and Organoboranes [[Image:Boron.png|50px|]] [[Image:an2690.gif]] <br>
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| == Research Grants ==
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| “Automated Topology Builder: Force field parameterization and validation for heteromolecules“. University of Queensland Early Career Researcher (UQ-ECR), 2010, AUD 16K <br>
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| “Development of methodology for high throughput free energy calculations in drug design Applications”. Australian Research Council (ARC) Discovery Project, 2009-2011, AUD 259K. <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>
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| == Awards and Fellowships ==
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| '''2011'''<br>
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| University of Queensland ResTeach Award<br>
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| '''2010'''<br>
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| University of Queensland Early Career Researcher (UQ-ECR) Award<br>
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| '''2009-2011'''<br>
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| ARC Australian Postdoctoral (ARC-APD) Fellowship '''DP0987043'''<br>
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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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| '''PhD''' (Pharmaceutical Chemistry), Bombay College of Pharmacy, University of Mumbai, India 2006 <br>
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| '''MS (Pharm)''' (Medicinal Chemistry) National Institute of Pharmaceutical Education and Research (NIPER), India 2001 <br>
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| '''B. Pharm.''' Bombay College of Pharmacy, University of Mumbai, India 2000 <br>
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| == Positions ==
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| '''2009-present''' <br>
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| ARC Australian Postdoctoral (ARC-APD) Fellow, MD group, SCMB, University of Queensland <br>
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| '''2007-2008''' <br>
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| Postdoctoral Research Fellow, MD Group, SCMB, 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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| == Publications ==
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| ResearcherID: [http://www.researcherid.com/rid/A-5341-2010 A-5341-2010]
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| http://network.nature.com/people/U3E2C3D2E/profile
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| '''Research Articles'''
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| 33. '''Malde AK''', Zuo L, Breeze M, Stroet M, Poger D, Nair PC, Oostenbrink C, Mark AE. An Automated force field Topology Builder (ATB) and repository: version 1.0. Journal of Chemical Theory and Computation, 2011, submitted.
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| 32. Nair PC, '''Malde AK''', Mark AE. Using theory to reconcile experiment: the structural and thermodynamic basis of ligand recognition by Phenylethanolamine N-MethylTransferase (PNMT). Journal of Chemical Theory and Computation, 2011.
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| [http://dx.doi.org/10.1021/ct1007229 DOI:10.1021/ct1007229]
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| 31. '''Malde AK''' and Mark AE. Challenges in determining the binding modes of non-standard ligands in X-ray crystal complexes. Journal of Computer-Aided Molecular Design, 2011, 25, 1-12.
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| [http://dx.doi.org/10.1007/s10822-010-9397-6 DOI:10.1007/s10822-010-9397-6]
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| 30. Song B, Kibler P, '''Malde A''', Kodukula K, Galande, A. Design of a short linear peptide that shows hydrogen bond stabilized conformation in water. Journal of the American Chemical Society, 2010, 132, 4508-4509
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| [http://dx.doi.org/10.1021/ja905341p DOI:10.1021/ja905341p]
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| 29. Verma J, '''Malde A''', Khedkar S, Iyer R, Coutinho E. Local Similarity Index Analysis (LISA) – a 3D-QSAR formalism based on local molecular similarity. Journal of Chemical Information and Modelling, 2009, 49, 2695-2707.
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| [http://dx.doi.org/10.1021/ci900224u DOI:10.1021/ci900224u]
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| 28. '''Malde AK''' and Mark AE. The Binding and Enantiomeric Selectivity of Threonyl-tRNA Synthetase. Journal of the American Chemical Society, 2009, 131, 3848-3849.
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| [http://dx.doi.org/10.1021/ja9002124 DOI:10.1021/ja9002124]
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| 27. Manvar A, '''Malde A''', Verma J, Mishra A, Upadhyay K, Virsodia V, Acharya H, Coutinho E, Shah A. Synthesis, Anti-tubercular Activity and 3D-QSAR Study of Coumarin-4-acetic acid benzylidene hydrazides European Journal of Medicinal Chemistry, 2008, 43, 2395.
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| [http://dx.doi.org/10.1016/j.ejmech.2008.01.016 DOI:10.1016/j.ejmech.2008.01.016]
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| 26. 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.
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| [http://dx.doi.org/10.1007/s10822-008-9172-0 DOI:10.1007/s10822-008-9172-0]
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| 25. 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.
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| [http://dx.doi.org/10.1021/ci600568u DOI:10.1021/ci600568u]
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| 24. Khedkar SA, '''Malde AK''', Coutinho EC. “Inhibition of methionine-S-adenosyltransferase of M. smegmatis and M. tuberculosis: Homology Modelling, Docking and De novo Inhibitor Design”. Internet Electronic Journal of Molecular Design, 2007, 6, 151-166.
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| [http://www.biochempress.com/av06_0151.html Full-Text]
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| 23. Khedkar SA, '''Malde AK''', Coutinho EC. “CoMFA Study of Distamycin Analogs Binding to the Minor-groove of DNA: A Unified Model for Broad-spectrum Activity”. Journal of Molecular Modeling, 2007, 13, 1099-1108.
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| [http://dx.doi.org/10.1007/s00894-007-0234-3 DOI:10.1007/s00894-007-0234-3]
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| 22. '''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.
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| [http://dx.doi.org/10.1021/ct600256s DOI:10.1021/ct600256s]
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| 21. '''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.
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| [http://dx.doi.org/10.1002/psc.839 DOI:10.1002/psc.839]
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| 20. Pissurlenkar RRS, '''Malde AK''', Khedkar SA, Coutinho EC. “Encoding Type and Position in Peptide QSAR: Application to peptides binding to Class I MHC Molecule HLA-A*0201”. QSAR and Combinatorial Science (QCS), 2007, 26, 189–203.
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| [http://dx.doi.org/10.1002/qsar.200530184 DOI:10.1002/qsar.200530184]
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| 19. '''Malde AK''', Khedkar SA, Coutinho EC. “Isosteres of Peptides – Boron analogs as Dipolar forms of α-amino acids: An Ab Initio Study”. Journal of Physical Organic Chemistry, 2006, 19, 1–10.
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| [http://dx.doi.org/10.1002/poc.1139 DOI:10.1002/poc.1139]
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| 18. Nayyar A, Monga V, '''Malde A''', Coutinho E, Jain R. “Synthesis, Anti-tuberculosis Activity and 3D-QSAR Study of 4-Adamantan-1-yl group Containing 2-Substituted Quinolines”. Bioorganic & Medicinal Chemistry, 2007, 15, 626-640.
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| [http://dx.doi.org/10.1016/j.bmc.2006.10.064 DOI:10.1016/j.bmc.2006.10.064]
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| 17. '''Malde AK''', Khedkar SA, Coutinho EC. “Stationary points on the PES of N-methoxy Peptides and their Boron Isosteres: An Ab Initio Study”. Journal of Chemical Theory and Computation, 2006, 2, 1664–1674.
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| [http://dx.doi.org/10.1021/ct600192g DOI:10.1021/ct600192g]
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| 16. 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.
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| [http://dx.doi.org/10.1007/s10822-006-9051-5 DOI:10.1007/s10822-006-9051-5]
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| 15. Jadhav GS, Patel AR, Vavia PR, '''Malde AK''' and Coutinho EC. “Interaction of Valdecoxib with Beta Cyclodextrin: Experimental and Molecular Modeling Studies”. Journal of Inclusion Phenomenon and Macrocyclic Chemistry, 2006, 56, 261-273.
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| [http://dx.doi.org/10.1007/s10847-006-9093-2 DOI:10.1007/s10847-006-9093-2]
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| 14. Nayyar A, '''Malde A''', Coutinho E, Jain R. “Synthesis, Anti-tubercular Activity, and 3D-QSAR Study of Ring-Substituted-2/4-Quinolincarbaldehyde Derivatives”. Bioorganic & Medicinal Chemistry, 2006, 14, 7302-7310.
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| [http://dx.doi.org/10.1016/j.bmc.2006.06.049 DOI:10.1016/j.bmc.2006.06.049]
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| 13. '''Malde AK''', Khedkar SA, Coutinho EC. “The ω, φ, and ψ space of N-hydroxy-N-methylacetamide and N-acetyl-N’-hydroxy-N’-methylamide of alanine and their boron isosteres”. Journal of Chemical Theory and Computation, 2006, 2, 312-321.
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| [http://dx.doi.org/10.1021/ct050242v DOI:10.1021/ct050242v]
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| 12. Khedkar SA, '''Malde AK''', Coutinho EC. “Topology of Human Methionine S-Adenosyltransferase”. [http://www.niscair.res.in/sciencecommunication/ResearchJournals/rejour/ijca/ijca2k6/ijca_jan06.asp#p138 Indian Journal of Chemistry A, 2006, 45A, 138-145.]
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| 11. 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.
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| [http://dx.doi.org/10.1016/j.bmc.2005.09.018 DOI:10.1016/j.bmc.2005.09.018]
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| 10. Khedkar SA, '''Malde AK''', Coutinho EC. “Modeling Human Neurokinin-1 Receptor Structure using the Crystal Structure of Bovine Rhodopsin”. Internet Electronic Journal of Molecular Design, 2005, 4, 329-341.
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| [http://www.biochempress.com/av04_0329.html Full-Text]
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| 9. Prabhu A, '''Malde A''', Srivastava S, Coutinho E. “Solution Conformation of Substance P Antagonists – [D-Arg1, D-Trp7,9, Leu11]-SP, [D-Arg1, D-Pro2, D-Trp7,9, Leu11]-SP and [D-Pro2, D-Trp7,9]-SP by CD, NMR and MD simulations”. Peptides, 2005, 26, 875-885.
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| [http://dx.doi.org/10.1016/j.peptides.2004.12.001 DOI:10.1016/j.peptides.2004.12.001]
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| 8. 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.
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| [http://dx.doi.org/10.1016/j.jmgm.2004.11.003 DOI:10.1016/j.jmgm.2004.11.003]
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| 7. '''Malde AK''', Khedkar SA, Coutinho EC, Saran A. “Geometry, Transition States and Vibrational Spectra of Boron Isostere of N-methylacetamide by ab initio calculations”. International Journal of Quantum Chemistry, 2005, 102, 734-742.
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| [http://dx.doi.org/10.1002/qua.20446 DOI:10.1002/qua.20446]
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| 6. Bharatam PV, Iqbal P, '''Malde A''', Tiwari R. “Electron Delocalization in Aminoguanidines”. Journal of Physical Chemistry A, 2004, 108, 10509-10517.
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| [http://dx.doi.org/10.1021/jp049366e DOI:10.1021/jp049366e]
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| 5. Mittal S, '''Malde AK''', Selvam C, Arun KHS, Johar PS, Jachak S, Ramarao P, Bharatam PV and Chawla HPS. “Synthesis and Evaluation of S-4-(3-thienyl)phenyl-α-methylacetic acid”. Bioorganic & Medicinal Chemistry Letters, 2004, 14 (4), 979-982.
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| [http://dx.doi.org/10.1016/j.bmcl.2003.11.066 DOI:10.1016/j.bmcl.2003.11.066]
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| 4. Chakraborti AK, Gopalakrishnan B, Sobhia ME, '''Malde AK'''. “3D-QSAR Studies of Indole Derivatives as Phosphodiesterase IV Inhibitors”. European Journal of Medicinal Chemistry, 2003, 38 (11,12), 975-982.
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| [http://dx.doi.org/10.1016/j.emech.2003.09.001 DOI:10.1016/j.emech.2003.09.001]
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| 3. Pal M, Madan M, Padakanti S, Pattabiraman V, Kalleda S, Vanguri A, Mullangi R, Mamidi NVS, Casturi S, '''Malde AK''', Gopalakrishnan B and Yeleswarapu KR. “Synthesis and Cyclooxygenase-2 Inhibiting Property of 1,5-Diarylpyrazoles with Substituted Benzenesulphonamide Moiety as Pharmacophore: Preparation of Sodium Salt for Injectable Formulation”. Journal of Medicinal Chemistry, 2003, 46 (19), 3975-3984.
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| [http://dx.doi.org/10.1021/jm020563g DOI:10.1021/jm020563g]
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| 2. Chakraborti AK, Gopalakrishnan B, Sobhia ME, '''Malde AK'''. “Comparative Molecular Field Analysis (CoMFA) of Phthalazine Derivatives as Phosphodiesterase IV Inhibitors”. Bioorganic & Medicinal Chemistry Letters, 2003, 13 (15), 2473-2479.
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| [http://dx.doi.org/10.1016/S0960-894X(03)00493-1 DOI:10.1016/S0960-894X(03)00493-1]
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| 1. Chakraborti AK, Gopalakrishnan B, Sobhia 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.
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| [http://dx.doi.org/10.1016/S0960-894X(03)00172-0 DOI:10.1016/S0960-894X(03)00172-0]
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| '''Review Articles'''
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| 3. Khedkar SA, '''Malde AK''', Coutinho EC and Srivastava S. “Pharmacophore Modelling in Drug Design and Discovery: An Overview”. [http://www.bentham.org/mc/contabs/mc3-2.htm#8 Medicinal Chemistry, 2007, 3, 187-197.]
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| 2. Khedkar SA, '''Malde AK''' and Coutinho EC. “In Silico screening of Ligand Databases: Methods and Applications”. [http://www.ijpsonline.com/article.asp?issn=0250-474X;year=2006;volume=68;issue=6;spage=689;epage=696;aulast=Khedkar;type=0 Indian Journal of Pharmaceutical Sciences, 2007, 68, 689-696.]
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| 1. '''Malde AK''' and Galande A. “Combinatorial Libraries of Peptides, Peptoids and Cyclic Peptides”. Indian Drugs, 1999, 36 (10), 619-627.
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| == Presentations ==
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| '''Invited talks'''<br>
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| * "Ligands in X-ray Crystal Complexes: A Drug Design Precautionary Tale". 61st Indian Pharmaceutical Congress 2009, 11-13 December 2009, Ahmedabad, India.
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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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| '''Oral Presentations''' <br>
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| * "Automated Topology Builder (ATB) and Repository for the GROMOS family of force fields". MM 2010 - Advances in Biomolecular and Materials Modelling, 28 Nov - 1 Dec 2010, Monash Institute of Pharmaceutical Sciences, Melbourne, Australia.
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| * “Ligands in X-ray Complexes: A Drug Design Precautionary tale”. MM 2009 Molecular Modelling from Dynamical, Biomolecular and Materials Nanotechnology Perspective, 26 – 29 July 2009 at Gold Coast, Australia.
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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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| * “Solution conformation of Gastric Inhibitory Polypeptide (GIP) (1-30 amide) by NMR and MD Simulations”. 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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| '''Poster Presentations'''<br>
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| * “How much can we trust the binding modes of non-standard ligands in X-ray crystal complexes?”. Gordon Research Conference – Computational Chemistry 2010, Aug 29 – Sept 3 at Les Diablerets, Switzerland. <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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| * 10th International NCCR Symposium in Structural Biology, ETH Zurich, 2-3 Sept 2010, Switzerland <br>
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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 Chemistry and Molecular Biosciences (SCMB) <br>
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| Molecualr Biosciences building (#76) <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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| '''phone''': +61 7 3365 7562 <br>
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| '''Fax''': +61 7 3365 3872 <br>
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| '''email''': a.malde_at_uq.edu.au <br>
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