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Institute for Advanced Simulation (IAS)

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Seminar by Prof. Markus Meuwly

Universität Basel (Switzerland)

begin
04 Dec 2018 11:00
end
04 Dec 2018 12:00
venue
Lecture room 2009, Jülich GRS building (16.15)

Molecular Insights into the Stability and Ligand Binding Dynamics of Insulin and Myoglobin from Atomistic Simulations

This seminar will discuss recent efforts to obtain a quantitative understanding of protein stability and ligand binding. The examples discussed include insulin monomer, dimer and its complex with a model of the microreceptor and the ligand binding kinetics of diatomic ligands to myoglobin. Using multipolar force fields and representations of the intermolecular interactions based on reproducing kernel Hilbert space techniques it is demonstrated that spectroscopic and thermodynamic experimental observables can be described in a meaningful way which provides a molecular level understanding of the structural dynamics. Such insights complement experimental findings and provide a direct link between structure and function.


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