New Molecular Dynamics (MD) using experimentally derived restraints.

New functionality in our Molecular Dynamics pipeline has been implemented so that given a 3D model (either from homology modeling or provided by the user) Ballesteros-Weinstein numbering will be assigned to residues in order to use a consensus network of pair-distances based on available crystallographic X-ray structures (see Venkatakrishnan et al. Nature, 2013, 494, 185-194).

Dec. 9, 2015