BiophysicsJournal of Chemical Theory and ComputationPeer-reviewed
Residue-Level Allostery Propagates Through the Effective Coarse-Grained Hessian
P. T. Lake, R. B. Davidson, H. Klem…·M. McCullagh
This study computes an effective coarse-grained Hessian from molecular dynamics simulations to better understand residue-level allostery in proteins and identifies key residues involved in direct and indirect allosteric pathways.
DOI 10.1021/acs.jctc.9b01149