Orateur
Frederic Cazals
(Inria)
Description
Setting aside the problem of designing force fields, sampling protein conformations to estimate their thermodynamic and kinetic properties remains a challenge. In this talk, I will review recent work on two connected problems in this realm.
The first one is the calculation of high dimensional volumes of polytopes, using random walks (hit-and-run, HMC, PDMP).
The second one is the sampling of protein conformations in internal coordinates, using the same kind of random walks.
