Florian BLANC from the Theoretical Biophysics Department at Max Planck Institute of Biophysics – Frankfurt will give a lecture “Exploring the function of molecular machines with simulations” on the 16th november 2021 at ISA (11:00 in seminar room)
Molecular machines are molecular assemblies able to perform complex operations, such as the production of directional motion on the nanoscale. Biological molecular machines lie at the heart of cellular function, and inspire supra-molecular chemists to synthesize ever more complex functional architectures. Machines of our daily life, like bikes, work by transmitting mechanical forces between strongly coupled rigid elements. By contrast, molecular machines operate in an environment dominated by friction and thermal agitation, and constantly undergo conformational fluctuations. Understanding how molecular machines nonetheless fulfill their function in these conditions is still an open question, and answering it requires analyzing the conformational fluctuations at atomic resolution.
For this purpose, molecular dynamics calculations, which use high-performance computing resources to simulate atomic trajectories, are a valuable tool. Relying on examples from my own work, I will show how molecular dynamics simulations illuminate the functional mechanisms of molecular machines both biological (myosin, ATP synthase) and artificial (synthetic “molecular muscle”), allowing us to understand their general functioning principles and potentially guide their design.