BioinformaticsbioRxivPreprint
Bayesian Maximum Entropy Ensemble Refinement
Benjamin Eltzner, Julian Hofstadler, Daniel Rudolf…·Bert de Groot
This paper introduces a Bayesian method to refine molecular dynamics simulations using nuclear Overhauser effect measurements by estimating maximum entropy parameters through adaptive Markov Chain Monte Carlo methods.
DOI 10.1101/2023.09.12.557310