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Dynamical properties of homocysteine near carbon nanotube – MD simulation

Krzysztof M. Górny ,  Przemysław Raczyński ,  Zygmunt Gburski 

University of Silesia, Institute of Physics, Uniwersytecka 4, Katowice 40-007, Poland


Molecular dynamics (MD) studies are presented for the ensembles of homocysteine molecules surrounded single walled carbon nanotube. We have investigated several dynamical observables of homocysteine at the physiological temperature T = 309 K: radial distribution function, mean square displacement, diffusion coefficient, translational velocity correlation function, … etc. We also calculate the total dipole moment autocorrelation function of homocysteine molecules and dielectric loss of both samples.


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Related papers

Presentation: Poster at E-MRS Fall Meeting 2008, Symposium G, by Krzysztof M. Górny
See On-line Journal of E-MRS Fall Meeting 2008

Submitted: 2008-05-14 12:53
Revised:   2009-06-07 00:48