Joe Greener
I am a group leader at the MRC Laboratory of Molecular Biology working on improving molecular simulations. Previously I was a research fellow (postdoc) in the Bioinformatics Group at University College London (UCL) and a PhD student in the Structural Bioinformatics Group at Imperial College London.
My interests include molecular simulation, protein structures, software development and open science. Currently my work aims to use the concept of differentiable programming to improve the force fields used to simulate proteins, enabling us to better study disordered proteins and protein aggregation.
Session
Much of science can be explained by the movement and interaction of molecules. Molecular dynamics (MD) is a computational technique used to explore these phenomena, from noble gases to biological macromolecules. Molly.jl is a pure Julia package for MD, and for the simulation of physical systems more broadly. This talk will introduce Molly.jl and its features, which include a flexible interface for custom interactions and support for differentiable simulations.