TYC Soft & Bio Matter soiree: Gianni De Gabriitis & Danny Cole, Newcastle

Biological Matter soiree: Gianni De Gabriitis & Danny Cole, Newcastle Share on X

Data-driven Interatomic potentials for computer-aided drug design

Drawing on computational methods that are based around training to extensive condensed phase physical property and quantum mechanical datasets, I will describe some of our efforts to design accurate and transferable inter- and intra-molecular potentials, with a view to applications in condensed phase atomistic modelling and computer-aided drug design.

I will explain how recent collaborations with the Open Force Field Initiative

(https://openforcefield.org) enable the automated development of fast, accurate force field models. I will describe the development of a graph neural network based charge model targeting accurate electrostatic properties of organic molecules, and the use of Open Force Field infrastructure to rapidly train valence parameters on the GPU. Finally, I will describe MACE-OFF, a transferable force field for organic molecules created using state-of-the-art machine learning technology and first principles reference data.

Bio: Dr Daniel Cole is a UKRI Future Leaders Fellow and Reader in Computational Chemistry at Newcastle University. He has worked previously as a Marie Curie Research Fellow in the group of Prof William Jorgensen at Yale University, and as a Research Associate in the group of Prof Mike Payne at the University of Cambridge. He is a principal investigator at the Open Force Field Initiative and sits on the management group of the CCPBioSim collaborative computational project.

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