Minimum Free Energy Paths Calculated using Umbrella Sampling Simulations (C06)

• Subject Area: Statistical Physics, Nonlinear Dynamics, Complex Systems, Soft and Fluid Matter, Biological Physics
• Term: from 2011 to 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 17546514

An algorithm to find minimum-free-energy paths in systems with many degrees of freedom was developed in the current funding period. Free-energy forces and their derivatives are obtained from umbrella sampling simulations, which allow to optimize a nudged-elastic band path. The new methods are to be applied to biochemically and pharmaceutically relevant problems in the coming funding period. The reaction mechanism of the human enzyme monoaminoxidase will be investigated as well as the chemical step of the peptide-bond formation in the ribosome. Force fields as well as quantum mechanical calculations will be used.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 716: Dynamic Simulation of Systems with Large Particle Numbers
• Applicant Institution: Universität Stuttgart
• Project Head: Professor Dr. Johannes Kästner