Personal details

Dr Neha S. Gandhi
Advance Queensland Industry Research Fellow
Faculty of Science,
School of Chemistry & Physics
IHBI Membership
Institute of Health Biomedical Innovation (IHBI),
IHBI Science and Engineering Projects,
IHBI Mathematical Sciences - CDA
Discipline *
Medicinal and Biomolecular Chemistry, Biochemistry and Cell Biology, Theoretical and Computational Chemistry
+61 7 3138 7394
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Identifiers and profiles
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Doctor of Philosophy - Biomedical Science (Curtin University), Master of Science (Biomedical Sciences) (Curtin University), Bachelor of Enginnering (Computer Science) (Maharaja Sayajirao University of Baroda)

Professional memberships
and associations
  • Member of the Australian Biophysics society
  • Member of Biophysical Society (USA)
  • Association of Molecular Modellers of Australasia (AMMA)

Molecular dynamics, Computational biophysics, Biomolecular modelling, Structural bioinformatics, Molecular docking, Computer aided drug design, Biomolecular interactions

* Field of Research code, Australian and New Zealand Standard Research Classification (ANZSRC), 2008


Research Interest/Experience Dr. Gandhi’s research involve applying computational techniques such as molecular modelling and molecular dynamics in the field of biophysics, chemistry and other computationally intensive areas to characterise structure and function of molecules

  • Rational design of molecules
  • GAG-protein interactions
  • Folding of intrinsically disordered proteins
  • Post-translational modifications of proteins
  • Membrane proteins and their mechanism of activation
  • Transcription factors
  • Protein adsorption at surfaces/interfaces

QUALIFICATIONS Curtin University, Perth, Australia

  • Ph. D., Biomedical Sciences 2008 – 2012
  • M.Phil., Biomedical Sciences 2006 – 2008

The Maharaja Sayajirao University of Baroda, Gujarat, India

  • B.E., Computer Science 1997 – 2001


  1. Advance Queensland Research Fellow, April 2019 – to date, School of Mathematical Sciences, QUT
  2. QUT Vice-Chancellor’s Research Fellow March, 2016 – to date, School of Mathematical Sciences, Queensland University of Technology, Australia
  3. Curtin Early Career Research Fellow. September, 2012 – February, 2016, School of Biomedical Sciences, Curtin University, Australia.
  4. Postdoctoral Research Fellow. March,2012 –July,2012, Institute of Structural Biology and Drug Design, School of Medicinal Chemistry, Virginia Commonwealth University, U.S.A.
  5.  Postdoctoral Research Fellow. September, 2011 – February, 2012, Western Australian Biomedical Research Institute, School of Biomedical Sciences, Curtin University, Australia.
  6. Research assistant (casual). January, 2007 – October, 2009, Biomolecular Modelling Group (Prof. Ricardo L. Mancera), School of Biomedical Sciences, Curtin University, Australia.
  7. Senior Research Associate (Department In-charge) April, 2003 – July, 2006, Zydus Research Centre, Cadila Healthcare Ltd., Ahmedabad, India.
  8. Research Assistant. May, 2002 – March, 2003, Center for Plant Molecular Biology (CPMB), Osmania University, Hyderabad, India.
  9. Project Trainee (Bioinformatics). November, 2001 – May, 2002, IBSS Inc., Hyderabad, India.


  1. Faculty of Health Sciences publication award, Curtin University 2015
  2.  PhD Thesis Commendation by the Vice-Chancellor, Curtin University 2012
  3. Faculty of Health Sciences publication award, Curtin University 2011
  4. Oral presentation-Mark Liveris Health Sciences Research Student Seminar 2011
  5. Curtin University Post-graduate Scholarship (CUPS) 2008-2011
  6. Endeavour International Post-graduate Research Scholarship (EIPRS) 2008-2011
  7. WABRI conference support scholarship. 2007-2008
  8. Curtin University Health-Sciences Conference support grant. 2007-2008
  9. Invitrogen conference support scholarship for MM2007. 2007
  10. ICEEM travel scholarship and Hillary Booth prize for the best poster at Bioinfosummer. 2007
  11. Best student of the high school. 1997

PUBLICATIONS Since 2004, I have published in international peer-reviewed journals (and two book chapters) in the fields of molecular modelling, protein structure and function, glycobiology and drug discovery.

This information has been contributed by Dr Neha S. Gandhi.


During her role at Zydus Research Centre (April, 2003 – July, 2006), she was also involved in the teaching of computer-aided drug design and bioinformatics courses for the M.Sc. Program with Idea Foundation, Sikkim Manipal University, Ahmedabad, India. In her role as Curtin Research fellow (2012 – 2016), she was involved in the teaching of a module on protein structure prediction (Structural Bioinformatics 332, Curtin University). She delivered tutorial on basic concepts of early drug discovery (Medical biotechnology and drug Development 631, Curtin University). Dr. Gandhi has supervised 4 Honours students and is currently co-supervisor of two PH.D students at QUT.

This information has been contributed by Dr Neha S. Gandhi.


Dr. Gandhi’s research uses high performance computing and molecular modelling techniques to investigate proteins, nucleotides and glycosaminoglycans of therapeutic interest. Specifically she investigate their interactions with their partnering molecules and possible mechanisms of action on microsecond timescale.   During her tenure with industry, she also worked on the homology modelling of proteins G-protein coupled receptors (GPCRs) such as the cannabinoid receptors to predict the interactions of newly designed antagonists. In the area of computer aided drug discovery, she has used approaches like homology modelling, QSAR, virtual screening and small-molecule design of small molecule inhibitors against various kinds of proteins, enzymes and macromolecules of therapeutic interest. Some of the projects of interest are:

  1. Molecular dynamics simulations of intrinsically disordered proteins (Collaboration with Prof. Guy Lippens and Prof. Caroline-Smet Nocca).
  2. Molecular Modelling of protein-glycosaminoglycan interactions (Collabortion with Prof. Deirdre Coombe and Vito Ferro).
  3. Protein folding and adsorption on nanoparticles and surfaces (Collaboration with Prof. YT Gu and Prof. HongPing Zhang).
  4. Simulations of components of lung surfactant (Ongoing PhD project with Dr. Suvash Saha).
  5. Molecular modelling and mechanics of collagen (Ongoing PhD project with Prof. YT Gu).
  6. Advance design of chemotherapeutics (Prof. Derek Richard, Cancer and Ageing Research Program)

Honours and PhD projects are available in the above related areas– please contact me.

This information has been contributed by Dr Neha S. Gandhi.


For publications by this staff member, visit QUT ePrints, the University's research repository.

Research projects

Grants and projects (Category 1: Australian Competitive Grants only)

ARC Industrial Transformation Training Centre for Joint Biomechanics
Primary fund type
CAT 1 - Australian Competitive Grant
Project ID
Start year


Current supervisions

Completed supervisions (Doctorate)