Discovery Projects - Grant ID: DP180101421

Funding Activity

Website
http://dataportal.arc.gov.au/NCGP/Web/Grant/Grant/DP180101421

Funding Status
Closed

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Funded Activity Summary

Improving empirical force fields: a big-data approach. This project aims to improve the ability to represent the thermodynamic properties of molecules of biological, pharmaceutical or materials interest by developing force fields capable of describing a diverse range of molecules both consistently and with high fidelity. The project aims to exploit a rapidly expanding, in-house database of parameterized molecular structures to develop highly optimised, well-validated parameters that are both consistent and transferable, enabling molecules of any size or complexity to be parameterised with a fidelity currently only possible for simple organics. This will provide significant benefits, such as helping to improve the accuracy and reliability of ligand: protein complexes determined experimentally, a limiting factor in computational drug design.

Funded Activity Details

Start Date: 01-01-2018

End Date: 01-07-2021

Funding Scheme: Discovery Projects

Funding Amount: $347,072.00

Funder: Australian Research Council

Research Topics

ANZSRC Field of Research (FoR)

Theoretical and Computational Chemistry not elsewhere classified | Medicinal and Biomolecular Chemistry | Biomolecular Modelling and Design | Structural Biology (incl. Macromolecular Modelling) |

ANZSRC Socio-Economic Objective (SEO)

Expanding Knowledge in the Chemical Sciences | Expanding Knowledge in the Biological Sciences | Expanding Knowledge in the Medical and Health Sciences

Other Keywords

Biomolecular Modelling and Design | Expanding Knowledge in the Biological Sciences | Expanding Knowledge in the Chemical Sciences | Expanding Knowledge in the Medical and Health Sciences | Medicinal and Biomolecular Chemistry | Structural Biology (incl. Macromolecular Modelling) | Theoretical and Computational Chemistry not elsewhere classified

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