Structural determinants of multivalent binding dynamics (C10*)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2016 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 32049920

In this project, we will investigate the rebinding effect of a range of multivalent systems using molecular-dynamics simulations and Markov models of the conformational dynamics. The system were chosen such that they exhibit significantly different binding dynamics. We will devise models which link the structure of multivalent complex, the conformational dynamics of its constituents to the rebinding effect. The models of the conformational dynamics and the binding dynamics will contribute to the development of inhibitors for the investigated systems.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 765: Multivalency as Chemical Organisation and Action Principle: New Architectures, Functions and Applications
• Applicant Institution: Freie Universität Berlin
• Project Head: Professorin Dr. Bettina Keller