| Molecular dynamics (MD) studies are presented for a homocysteine C4H9NO2S layer located between parallel graphite walls. We calculated several dynamical observables of homocysteine at the physiological temperature T ≈ 309K: the radial distribution function, the mean square displacement, the linear velocity autocorrelation function, the translational diffusion coefficient, the second rank order parameter. Attention was focused on the total dipole moment M autocorrelation function C(t)=〈 M(t)·M(t)〉/〈M(0)2〉, the dielectric loss spectrum ε,,(ν) and the absorption coefficient α(ν). A comparison with the dielectric relaxation of a pure homocysteine sample (without a graphite wall) is also presented and discussed. |
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