Paper Citing NAMD - Abstract
Rahaman, O.; Melchionna, S.; Laage, D.; Sterpone, F.
The effect of protein composition on hydration dynamics
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15:3570-3576, 2013
Water dynamics at the surface of two homologous proteins with different thermal resistances is found to be unaffected by the different underlying amino-acid compositions, and when proteins are folded it responds similarly to temperature variations. Upon unfolding the water dynamics slowdown with respect to bulk decreases by a factor of two. Our findings are explained by the dominant topological perturbation induced by the protein on the water hydrogen bond dynamics.
