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Enhanced force fields for computational drug design and materials research. (2022–2025)

Abstract:
This project aims to improve the atomic interaction functions used to calculate the structural, dynamic and thermodynamic properties of molecules that alter net charge or structure in different environments. Predicting the stability of alternative protonation and tautomeric states for molecules bound to therapeutic targets is a major challenge in computational drug design. It is key to identifying the therapeutically active chemical species as well as understanding drug transport and off-target effects. The work will expand the utility of modelling software used by over 13,000 researchers worldwide. In addition, the improved interaction functions will also help in the understanding of a wide range of other materials at an atomic level.
Grant type:
ARC Discovery Projects
Researchers:

  • Professor Alan Mark

    Professor
    School of Chemistry and Molecular Biosciences
    Faculty of Science

  • Dr Martin Stroet

    Research Fellow
    School of Chemistry and Molecular Biosciences
    Faculty of Science
Funded by:
Australian Research Council