BASDet: Bayesian approach(es) for structure determination from single molecule X-ray diffraction images

Published: 1 April 2016| Version 1 | DOI: 10.17632/n9ph7httzh.1
Michał Walczak, Helmut Grubmüller


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract X-ray free electron lasers (XFEL) are expected to enable molecular structure determination in single molecule diffraction experiments. In this paper, we describe an implementation of two orthogonal Bayesian approaches, previously introduced in Walczak and Grubmüller (2014), capable of extracting structure information from sparse and noisy diffraction images obtained in these experiments. In the ‘Orientational Bayes’ approach, a ‘seed’ model is used to determine for every recorded diffraction ... Title of program: BASDet Catalogue Id: AEZH_v1_0 Nature of problem Extracting structural information from sparse and noisy single molecule XFEL diffraction images. Versions of this program held in the CPC repository in Mendeley Data AEZH_v1_0; BASDet; 10.1016/j.cpc.2015.12.014



Molecular Biology, Physical Chemistry, Molecular Physics, Biological Sciences, Computational Physics, Computational Method