Computer Simulation of the Dynamics of Homocysteine Molecules Surrounding a Carbon Nanotube
Excessive amounts of homocysteine in the human body have been considered recently as a factor which increases the risk of developing diseases of the cardiovascular system. The nanosystem composed of homocysteine molecules covering a single walled carbon nanotube have been studied by MD technique. The translational and rotational velocity correlation functions have been calculated for several temperatures, including the physiological temperature of 309 K. The qualitative interpretation of translational and reorientational dynamics of homocysteine molecules in this specific environment is presented.
Witold Łojkowski and John R. Blizzard
P. Raczynski et al., "Computer Simulation of the Dynamics of Homocysteine Molecules Surrounding a Carbon Nanotube", Solid State Phenomena, Vol. 140, pp. 147-152, 2008