BiochemistrybioRxivPreprint
A dynamical-nonequilibrium molecular dynamics (D-NEMD) alanine scanning approach for identifying allosteric positions in proteins
Balazs Balega, Michael Beer, Dan T.S. Pike…·Adrian John Mulholland
This paper introduces a D-NEMD method to identify allosteric positions in proteins by analyzing long-range structural responses to alanine substitutions, validated on KPC-2 beta-lactamase.
DOI 10.1101/2025.11.29.691197