Discovery Projects - Grant ID: DP220100896

Funding Activity

Website
http://dataportal.arc.gov.au/NCGP/Web/Grant/Grant/DP220100896

Funding Status
Active

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Funded Activity Summary

Enhanced force fields for computational drug design and materials research. 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.

Funded Activity Details

Start Date: 21-03-2022

End Date: 20-03-2025

Funding Scheme: Discovery Projects

Funding Amount: $350,000.00

Funder: Australian Research Council

Research Topics

ANZSRC Field of Research (FoR)

Theory and Design of Materials | Theoretical and Computational Chemistry not elsewhere classified | Medicinal and Biomolecular Chemistry | Biomolecular Modelling and Design

ANZSRC Socio-Economic Objective (SEO)

Expanding Knowledge in the Chemical Sciences | Expanding Knowledge in the Biological Sciences |

Other Keywords

Biomolecular Modelling and Design | Expanding Knowledge in the Biological Sciences | Expanding Knowledge in the Chemical Sciences | Medicinal and Biomolecular Chemistry | Theoretical and Computational Chemistry not elsewhere classified | Theory and Design of Materials

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