Dr Alpesh Malde

Research Fellow

School of Chemistry and Molecular Biosciences
Faculty of Science
a.malde@uq.edu.au
+61 7 336 54616

Overview

Research Interests

  • Using theory and computational approaches to reconcile, complement and guide experiments
  • Understanding how a ligand interacts with its acceptor at atomic level
  • Structure refinement and validation of ligand molecules in ligand:acceptor complexes
  • Force field parameterization for drug-like molecules: Automated Topology Builder (ATB) and repository
  • Computational drug design, Molecular Dynamics (MD) simulations, Free Energy (FE) and Quantum Mechanical (QM) calculations

Qualifications

  • Doctor of Philosophy, University of Mumbai
  • Master of Science, National Institute of Pharmaceutical Education & Research
  • Bachelor of Pharmacy (Honours), University of Mumbai

Publications

View all Publications

Supervision

View all Supervision

Publications

Journal Article

Conference Publication

  • Malde, Alpeshkumar K. and Mark, Alan E. (2015). 179 Validation of ligands in X-ray crystal structures. In: Book of Abstracts. Albany 2015: The 19th Conversation. The 19th Conversation, Albany/State University of New York, (117-117). 9-13 June 2015. doi:10.1080/07391102.2015.1032816

  • Koziara, Katarzyna B., Stroet, Martin, Malde, Alpeshkumar K. and Mark, Alan E. (2015). Validation and development of the force field parameters for drug and drug-like molecules. In: Biophysical Society 59th Annual Meeting, Baltimore, United States, (158A-158A). February 7-11, 2015. doi:10.1016/j.bpj.2014.11.869

  • Canzar, Stefan, El-Kebir, Mohammed, Pool, Rene, Elbassioni, Khaled, Malde, Alpesh K., Mark, Alan E., Geerke, Daan P., Stougie, Leen and Klau, Gunnar W. (2012). Charge group partitioning in biomolecular simulation. In: Benny Chor, Proceedings: 16th Annual International Conference on Research in Computational Molecular Biology, RECOMB 2012. 16th Annual International Conference on Research in Computational Molecular Biology, RECOMB 2012, Barcelona, Spain, (29-43). 21 - 24 April 2012. doi:10.1007/978-3-642-29627-7_3

  • Jadhav, Ganesh S., Patel, Ashok R., Vavia, Pradeep R., Malde, Alpeshkumar K. and Coutinho, Evans C. (2005). Interaction of Valdecoxib with Beta Cyclodextrin: Experimental and Molecular Modeling Studies. In: Journal of Inclusion Phenomenon and Macrocyclic Chemistry: Proceedings of the 3rd Asian Cyclodextrin Conference (ACC2005). 3rd Asian Cyclodextrin Conference (ACC2005), Tianjin, China, (261-273). 8-12 May, 2005. doi:10.1007/s10847-006-9093-2

PhD and MPhil Supervision

Current Supervision

  • Doctor Philosophy — Associate Advisor

  • Doctor Philosophy — Associate Advisor

    Other advisors:

  • Doctor Philosophy — Associate Advisor

    Other advisors: