Thermophysical properties of n-hexadecane: Combined molecular dynamics and experimental investigations

Molecular Dynamics Studies of Thermophysical Properties of Supercritical Ethylene

This work involves the determination of transport coefficients and equation of state of supercritical fluids by molecular dynamics (MD) simulations on parallel computers using the Green-Kubo formulae and the virial equation of state, respectively. The MD program uses an effective Lennard-Jones potential, linked cell lists for efficient sorting of molecules, periodic boundary conditions, and a m...

Molecular dynamics simulations of the surface tension of n-hexane, n- decane and n-hexadecane

Molecular Dynamics and Docking Investigations of Several Zoanthamine-Type Marine Alkaloids as Matrix Metaloproteinase-1 Inhibitors

Zoanthamine-type alkaloids display a wide spectrum of biological effects. This study aimed to examine the inhibitory effects of norzoanthamine and its ten homologues of zoanthamine class on human fibroblast collagenase by modeling a three-dimensional structure of the ligands at collagenase using energy minimization, docking, molecular dynamics simulation and MM-PB/GBSA binding free energy calcu...

Molecular Dynamics and Docking Investigations of Several Zoanthamine-Type Marine Alkaloids as Matrix Metaloproteinase-1 Inhibitors

Zoanthamine-type alkaloids display a wide spectrum of biological effects. This study aimed to examine the inhibitory effects of norzoanthamine and its ten homologues of zoanthamine class on human fibroblast collagenase by modeling a three-dimensional structure of the ligands at collagenase using energy minimization, docking, molecular dynamics simulation and MM-PB/GBSA binding free energy calcu...

Influence of the Electrostatic Interactions on the Thermophysical Properties of Polyimides: Molecular-Dynamics Simulations

Revealing the way of how modification of the chemical structure of a polymer affects its macroscopic physical properties offers an opportunity to develop novel polymer materials with pre-defined characteristics. To address this problem two thermoplastic polyimides, ULTEM and EXTEM, were simulated with small difference in chemical structures of monomer units, namely, the phenyl ring in ULTEM was...