BcompB seminar May 24th: Prof Charles Laughton (Nottingham)

BcompB seminar, Friday May 24th, 2-3pm, C44 (Biomedical Sciences building)

The BcompB seminar in May will be given by Charles (Charlie) Laughton, Professor of Computational Pharmaceutical Science at the University of Nottingham ( https://www.nottingham.ac.uk/pharmacy/people/charles.laughton ).

All welcome!


Enhancing conformational sampling of biomolecules with machine learning and the cloud

Abstract:  I will describe some of our recent research developing new methods for the enhanced sampling of the conformational space of biomolecules, both large and small. I will concentrate on methods that combine molecular dynamics-based sampling with machine learning based supervision in iterative, adaptive, workflows. I will also describe the cloud-based infrastructure and workflow tools we have developed to support this type of research, which we are now making generally available.