First-principles calculations of AlN nanowires and nanotubes: atomic structures, energetics, and surface states.

We explore the atomic and electronic structures of single-crystalline aluminum nitride nanowires (AlNNWs) and thick-walled aluminum nitride nanotubes (AlNNTs) with the diameters ranging from 0.7 to 2.2 nm by using first-principles calculations and molecular dynamics simulations based on density functional theory (DFT).

The effect of salt concentration on DNA conformation transition: a molecular-dynamics study.

We performed three 3-ns molecular dynamics simulations of d(CGCGAATTCGCG)2 using the AMBER 8 package to determine the effect of salt concentration on DNA conformational transitions. All the simulations were started with A-DNA, with different salt concentrations, and converged with B-DNA with similar conformational parameters. However, the dynamic processes of the three MD simulations were very different.

Distribution patterns and controllable transport of water inside and outside charged single-walled carbon nanotubes.

The density distribution patterns of water inside and outside neutral and charged single-walled carbon nanotubes (SWNTs) soaked in water have been studied using molecular dynamics simulations based on TIP3P potential and Lennard-Jones parameters of CHARMM force field, in conjunction with ab initio calculations to provide the electron density distributions of the systems. Water molecules show different electropism near positively and negatively charged SWNTs. Different density distribution patterns of water, depending on the diameter and chirality of the SWNTs, are observed inside and outside the tube wall.

Cross sections of electron inelastic interactions in DNA.

The cross sections of electron inelastic interaction in DNA are calculated using the dielectric response theory and Penn statistical approximation, with the exchange correction included. An empirical approach to obtain optical energy loss function is given for the organic compounds without available optical data. Comparisons of the calculated data with available experimental and theoretical results have been done to show the reliability of the approach proposed in this work.