Ozan Öktem (NUMERIK, OPTIMERING & SYSTEM, KTH Royal Institute of Technology)
Applications of Riemannian geometry in protein dynamics and single particle cryo-EM
We will show how to construct a Riemannian geometry that is modeled after an energy landscape relevant for protein conformations. A key difficulty is to construct a smooth Riemannian structure based on an energy landscape. Another is to have computationally feasible means for computing geodesics and related mappings. We address these challenges by a local approximation technique. The resulting method can accurately predict molecular dynamics trajectories of two proteins within seconds on a laptop.
