Modelling of quantum effects in biology and computer-aided drug design

In this talk, I will give an overview of some of our efforts to use computational atomistic simulations to model biological function and design new drug candidates. I will start by giving two examples from our work in which quantum mechanical modelling has played a role in elucidating possible functional roles of quantum effects in biology.

In the first example, linear-scaling quantum mechanical simulations are used to parametrise a model Hamiltonian to describe energy transfer in the Fenna-Matthews-Olson light-harvesting complex, and to reveal the role of correlated static disorder in protecting its ensemble excitonic structure from large thermal fluctuations. In the second example, I will discuss a potential new aspect of quantum biology that has received relatively little attention to date, namely the functional role of quantum many-body effects in transition metal containing proteins. I will end by advertising two more recent projects involving the use of machine learning and automated workflows for computer-aided drug design applications.