Paper Citing NAMD - Abstract
Huang, Yang; Nam, Kwangho; Westlund, Per-Olof
The water R-1(omega) NMRD profiles of a hydrated protein from molecular dynamics simulation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15:14089-14097, 2013
The hydration of a protein, Peroxiredoxin 5, is obtained from a molecular dynamics simulation and compared with the picture of hydration which is obtained by analysing the water proton R-1 NMRD profiles using a generally accepted relaxation model [K. Venu, V. P. Denisov and B. Halle, J. Am. Chem. Soc., 1997, 119, 3122]. The discrepancy between the hydration pictures derived from the water R-1(omega(0))-NMRD profiles and MD is relevant in a discussion of the factors behind the stretched NMRD profile, the distribution of orientational order parameters and residence times of buried water used in the NMRD model.
