Molecular dynamics simulation of interaction of Melittin and DMPC bilayer: Temperature dependence

molecular dynamics simulation of interaction of melittin and dmpc bilayer: temperature dependence

the interaction between proteins and membranes has an important role in biological pro-cesses.we have calculated energies of interaction between melittin and dmpc bilayer in differenttemperatures. we have used the charmm software for md simulation under the canonical (n,v, e) ensemble at different temperatures. the computations have shown that water moleculeshave more penetration into the bilay...

Molecular dynamics simulation of melittin in a dimyristoylphosphatidylcholine bilayer membrane.

Molecular dynamics trajectories of melittin in an explicit dimyristoyl phosphatidylcholine (DMPC) bilayer are generated to study the details of lipid-protein interactions at the microscopic level. Melittin, a small amphipathic peptide found in bee venom, is known to have a pronounced effect on the lysis of membranes. The peptide is initially set parallel to the membrane-solution interfacial reg...

Spectroscopic, Docking and Molecular Dynamics Simulation Studies on the Interaction of Etofylline and Human Serum Albumin

The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...

Size Dependence of the Elastic Properties of Pd Nanowire: Molecular Dynamics Simulation

The mechanical properties including elastic stiffness constants as well as bulk modulus of Palladium (Pd) nanowire were calculated in the constant temperature and pressure (NPT), ensemble by molecular dynamics (MD) simulation technique. The quantum Sutton-Chen (Q-SC) many-body potential was used to calculate the cohesive energy as well as forces experience by every atoms. The temperature and pr...

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. ...

Hydration Effect on Temperature Dependence of Protein Dynamics Studied by Molecular Dynamics Simulation of Crystalline Protein