Bruno Von Bruening
Research Student
Centre: Centre for Compressed Matter Physics
Email: b.v.vonbruening@qmul.ac.uk
Room Number: G.O JOnes, First Floor
Profile
Project Title: Machine Learning supported Polarizable Force Field featuring conformational flexibility of intermolecular terms and anisotropic short-range repulsion
Content: I am a doctoral researcher supervised by Alston Misquitta. I was recruited as part of the MSCA Doctoral Network PHYMOL (https://phymol.eu/) and will collaborate with the Piquemal group at Sorbonne Université and the Tkatchenko group at Université de Luxembourg. I obtained a Master's degree in Theoretical Chemistry and Computational Modeling at KU Leuven and a Bachelor's degree in Chemistry at the University of Regensburg. Our research project is funded by the UKRI. Our research aims at the development of a next-generation Polarizable Force Field synergising the best currently available physical models and Machine Learning methods. Eventually, the Force Field is supposed to be implemented in the Tinker-HP package in collaboration with fellow doctoral candidates in the network.
Innovations concerning short-range repulsion and the response of the intermolecular potential to intramolecular conformational change are a major focus of our project.
Funding: The project is fully funded by the UKRI.