Rare event molecular dynamics simulations of plasma induced surface ablation.

Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA)

Human serum albumin (HSA) is the most abundant protein in the blood plasma. Molecular dynamics simulations of subdomain IIA of HSA and its complex with salicylic acid (SAL) were performed to investigate structural changes induced by the ligand binding. To estimate the binding affinity of SAL molecule to subdomains IB and IIA in HSA protein, binding free energies were calculated using the Molecu...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

MD-Simulation of Duty Cycle and TaN Interlayer Effects on the Surface Properties of Ta Coatings Deposited by Pulsed-DC Plasma Assisted Chemical Vapor Deposition

In this work, molecular dynamics (MD) simulations were employed to investigate the effects of duty cycle changes and utilization of tantalum nitride interlayer on the surface roughness and adhesion of Ta coating deposited by pulsed-DC plasma assisted chemical vapor deposition. To examine the simulation results, some selected deposition conditions were experimentally implemented and characterize...

Study of laser ablation using nano-second laser pulses

 In this paper, the laser ablation process based on the irradiation of nanosecond pulsed lasers on a copper target surface in the presence of Helium gas is studied. The dynamical behaviors of the generated plasma in the helium gas and evaporated copper at the atmospheric pressure are examined using a laser pulse, laser wavelength of and intensity of 7×1010W/cm2. A one-dimensional thermal model ...

Isothermal Titration Calorimetry and Molecular Dynamics Simulation Studies on the Binding of Indometacin with Human Serum Albumin

Human serum albumin (HSA) is the most abundant protein in the blood plasma. Drug binding to HSA is crucial to study the absorption, distribution, metabolism, efficiency and bioavailability of drug molecules. In this study, isothermal titration calorimetry and molecular dynamics simulation of HSA and its complex with indometacin (IM) were performed to investigate thermodynamics parameters and th...