Applications of Large-Scale Electronic Structure Calculations in Biology

CCMMP Seminars
Dr Daniel Cole
November 22nd, 2016 at 14:00
GO Jones Room 610

Recent progress in linear-scaling density functional theory (DFT) software allows electronic structure calculations of systems comprising many thousands of atoms to be performed on a routine basis, allowing access to typical length-scales in many biomolecules [1]. In this talk, I will give a few brief examples of some of the areas in the biological sciences where DFT can play a role - from the energetics of chemical reactions in enzymes and binding of small molecules by metalloproteins, to the parameterisation of model Hamiltonians to describe energy transfer in photosynthetic light-harvesting complexes.  In the second half of my talk, I will explain how we aim to use large-scale DFT simulations to parameterise classical force fields for the development of new anti-cancer therapeutics [2].


[1] D. J. Cole, N. D. M. Hine

Applications of Large-Scale Density Functional Theory in Biology Journal of Physics: Condensed Matter, 28, 393001 (2016)


[2] D. J. Cole, J. Z. Vilseck, J. Tirado-Rives, M. C. Payne, W. L. Jorgensen

Biomolecular Force Field Parameterization via Atoms in Molecule Electron Density Partitioning

Journal of Chemical Theory and Computation, 12, 2312 (2016)

Dr Cole is a lecturer at Newcastle University