Virtual-Wall Model for Molecular Dynamics Simulation

Virtual-Wall Model for Molecular Dynamics Simulation.

A large number of molecules are usually required to model atomic walls in molecular dynamics simulations. A virtual-wall model is proposed in this study to describe fluid-wall molecular interactions, for reducing the computational time. The infinite repetition of unit cell structures within the atomic wall causes the periodicity of the force acting on a fluid molecule from the wall molecules. T...

Investigation of Melting by Molecular Dynamics Simulation

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

a 3d model for human melanocortin 4 receptor refined with molecular dynamics simulation

despite a quite short early history, computational drug design and discovery methods can now be efficient in reducing costs and speeding up drug developing procedure. melanocortin-4 receptor (mc4r) is a g protein-coupled receptor implicated in the regulation of body weight. despite its clinical reputation, there is a lack of in-depth knowledge about structure and behavior of mc4r in lipid bilay...

Molecular dynamics simulation of polyethylene on single wall carbon nanotube.

Molecular dynamics simulations are carried out on the isothermal crystallization process of single polyethylene chains with different chain lengths on the single wall carbon nanotube. This process is summarized as two steps, i.e., adsorption and orientation, and the bond-orientational order parameter is used to show the details of this process. The results show that the attractive van der Waals...

Molecular dynamics simulation of supersaturated vapor nucleation in slit pore. II. Thermostatted atomic-wall model