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Seminar Title: "Using theory to reconcile experiments: Understanding the binding of a ligand to its acceptor"

Presented By: Dr Alpesh Malde, Research Fellow, Institute for Glycomics, Griffith University

  • Date: To be confirmed (temporarily postponed due to COVID-19 regulations)
  • Venue: Institute for Glycomics Lecture Theatre (G26 4.09), Griffith University Gold Coast Campus

To understand how a ligand molecule interacts with its acceptor at an atomic level, data from experiment (X-ray, NMR, biochemical) is often combined with force field parameters to generate a structural model. Limitations in current structure refinement and validation tools give rise to uncertainties in the orientation, conformation, stereochemistry, protonation and tautomeric states of non-covalently bound ligands which in turn can lead to the failure of drug discovery efforts.

I will illustrate how computational approaches (quantum mechanical calculations, molecular dynamics simulations and free energy calculations) can be used to complement and/or reconcile differences in experimental data with direct implications for drug design, discovery and delivery. This will include (i) validating non-covalently bound ligands in X-ray crystal structures, (ii) identifying the preferred tautomer(s) of warfarin in a given environment out of possible 40 alternatives and (iii) understanding the basis for high affinity binding of small guest molecules to Cucurbituril.


Date: Saturday 8 August 2020

Soapbox Science is a UK-based grass-roots science outreach organisation that promotes the visibility of women in science and brings cutting edge research onto urban streets. We place inspirational female scientists on soapboxes where they can engage with the public about their research.

Soapbox Science is coming to Brisbane’s South Bank in 2020. The event will precede National Science Week on Saturday 8 August 2020 and promises to bring excitement, fun, and fantastic science.

We are looking for women in all areas of science, who are working in Queensland, from PhD students to Professors, and from entry-level researchers to entrepreneurs, who are passionate about their work and want to spread the word.

Find out more and apply


The Institute for Glycomics Grand Ball is an annual black-tie event which is supported by Griffith University as well as the local and broader community.

It's an unforgettable night of entertainment and fundraising, with every dollar raised going directly towards the Institute's research into finding new cures and preventions for devastating diseases of global impact.

Find out more


The Institute for Glycomics established its annual Glycomics Week during the Institute’s 10th anniversary in 2010. It is celebrated annually and the aims of the event-filled week are to:

  • celebrate the Institute’s growing significant research successes, and the impact this research has in the world of infectious disease, cancer, vaccine and drug discovery
  • acknowledge the invaluable assistance from the Institute’s local, national and international friends, donors and supporters
  • continue to develop new engagements with local schools, companies and the community.

Glycomics Week encompasses the following important presentations and events:

Find out more

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