Residue-Level Allostery Propagates Through the Effective Coarse-Grained Hessian
P. T. Lake, R. B. Davidson, H. Klem, G. M. Hocky, 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.
Journal of Chemical Theory and Computation · Apr 6, 2020Peer-reviewedBiophysics