We propose a computational method to simulate non-Gaussian self-diffusion in a simple liquid. The method is based on nonequilibrium molecular dynamics (NEMD).

A molecular dynamics study of atomic self-diiusion in Frank-Kasper type do-decagonal quasicrystals is presented. It is found that the quasicrystal-speciic ip mechanism for atomic diiusion, predicted by Kalugin and Katz, indeed occurs in this system. However, in order to be eeective, this mechanism needs to be catalyzed by other defects, such as half-vacancies. For this reason, it is diicult to ...

The observation of molecular clusters has been of interest for some time. Molecular clusters can show quite different dynamic and static phase behaviour from bulk systems, and, because of their limited size, are accessible to computational molecular dynamics techniques.1-3 Experimentally, molecular clusters are made using several methods, including supersonic jets, vapours, confinement of phase...

HTLV-1 and HIV-1 are two major causes for severe T-cell leukemia disease and acquired immune deficiency syndrome (AIDS). HTLV-1 protease, a member of aspartic acid protease family, plays important roles in maturation during virus replication cycle. The impairment of these proteases results in uninfectious HTLV-1virions.Similar to HIV-1protease deliberate mutations that confer drug resistance on...

The overall aim of this study is to calculate some water properties in the single wall carbon naotubes (SWCNT) and compare them to the bulk water properties to investigate the deviation of water properties inside the SWCNT from those in the bulk. Here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (MD) ...