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Improving empirical force fields: A big-data approach (2018-2021)

Abstract

The ability to simulate the structural and dynamic properties of molecules at an atomic level is at the heart of modern structural biology, computational drug design and materials research. These calculations depend directly on the accuracy with which the forces acting between atoms can be calculated. We will improve the ability of current empirical force fields to reproduce the structural and thermodynamic properties of molecules by exploiting a rapidly expanding in-house database of parameterized molecular structures to develop highly optimized, well-validated, parameters that are both consistent and transferable enabling molecules of any size or complexity to be parameterized with a fidelity currently only possible for simple organics.

Experts

Professor Alan Mark

Affiliate of Centre for Organic Photonics and Electronics
Centre for Organic Photonics and Electronics
Faculty of Science
Affiliate of ARC COE in Quantum Biotechnology (QUBIC)
ARC COE in Quantum Biotechnology
Faculty of Science
Affiliate of ARC COE for Innovations in Peptide and Protein Science
ARC COE for Innovations in Peptide and Protein Science
Institute for Molecular Bioscience
Professor
School of Chemistry and Molecular Biosciences
Faculty of Science
Alan Mark
Alan Mark