Automatized multi-scale optimization of force-field parameters for molecular modeling

Doctoral project at a glance

Force fields have a very large influence on the simulation results of molecules and are the subject of Robin Strickstrock's PhD. The main focus of his research is the (further) development of an automated, algorithm-driven optimisation of the force field parameters, which enables the computer simulations to reproduce or predict properties of new substances on both a molecular and macroscopic level.  

Keywords

Molekülchemie Institut für Technik, Ressourcenschonung und Energieeffizienz Computersimulation

Departments and Instituts

Department of Engineering and Communication Institute of Technology, Resource and Energy-efficient Engineering (TREE)

Period

17.01.2019 to 16.01.2024

Doctoral candidate

Supervising professor

Project Description

Force fields have a very large influence on the simulation results of molecules and are the subject of Robin Strickstrock's PhD. The main focus of his research is the (further) development of an automated, algorithm-driven optimisation of the force field parameters, which enables the computer simulations to reproduce or predict properties of new substances on both a molecular and macroscopic level.