Lipid stereochemistry was shown to drive cell internalization of liposomes through either clathrin or caveolae. Molecular dynamic simulations highlighted molecular interactions that affect physicochemical and biological features liposomes.

The mechanisms of pressure-driven water infiltration into single walled carbon nanotubes are explored using molecular dynamics simulations. Both quasi-static and dynamic loading conditions are investigated, and the influence of tube size is examined. Under quasi-static loading, the water molecules flow into the tube via surface diffusion at a low pressure and when the external pressure reaches ...

Molecular dynamic simulation is a powerful tool for finding dependencies in biological molecules. Correlation matrices can map out the nature of correlated movements performed by different regions within the molecule during their solution state simulations and provide a critical tool in understanding the interactions between different residues in a structure. Here we present a methodology to ex...

An integrated model based on the variant of Ba/Bt, is established to predict size-dependent melting point of nanoparticles by considering the geometric and energetic characteristics of Wulff construction. Ba is the rest bond number and Bt denotes the total bond number without broken bonds in a Wulff construction. Without any adjustable parameters, this model predicts a decreasing trend of melti...