Speaker
Benjamin Eltzner
(MPI NAT Göttingen)
Description
Features measured from a protein ensemble, like atom distances, are often not recovered on average in molecular dynamics simulations due to imperfections in the simulated force fields. To remedy this problem, various ensemble refinement methods have been developed. We approach the problem from the maximum entropy point of view, in order to determine a least biased force field modification for a specific system. The problem then presents as a doubly intractable Bayesian inference problem which requires an adaptive two-step Monte Carlo method. This approach goes beyond typical ensemble refinement approaches by providing a system specific force field refinement and variance estimates for force field coefficients.
Primary authors
Benjamin Eltzner
(MPI NAT Göttingen)
Prof.
Bert de Groot
(MPI NAT Göttingen)
Prof.
Michael Habeck
(Universität Jena)
