Papers by Author: P. Raczynski

Abstract: Molecular dynamics (MD) studies are presented for a cholesterol domain near a graphite wall. The dynamic observables of cholesterol at the physiological temperature of 309 K were investigated. Attention was focused on the total dipole moment → M autocorrelation function ( ) ( ) ( ) / (0)2 ∧ → → → C t = M t ⋅M t M and the dielectric loss spectrum ε’’(ν). Additionally, the comparison with the dielectric relaxation of a pure cholesterol cluster without a graphite wall is presented and discussed.

Abstract: 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.

Abstract: Molecular dynamics (MD) simulations have been made for a cluster of cholesterols localized near the transmembrane protein at the physiological temperature of 310 K. It was observed that the cholesterol molecules form a lodgment on the surface of protein. Additional studies were made of the influence of graphene sheet on several physical observables of cholesterol molecules including: the radial distribution function, the mean square displacement, diffusion coefficient and the linear and angular velocity autocorrelation functions.