studying the interaction of pharmaceutical ionic liquids with human serum albumin (hsa) can help investigating whether or not ionic liquid formation can enhance pharmacological profile of the discrete ingredients. in this respect, in the present work, the interactions of benzalkonium ibuprofenate, as a well-known active pharmaceutical ionic liquid, benzalkonium chloride, and also sodium ibuprof...

in the current study, five different atomistic water models (awms) are implemented, in order to investigate the impact of awms treatment on the water velocity profile and density number. for this purpose, molecular dynamics simulation (mds) of poiseuille flow in a nano-channel is conducted. considered awms are spc/e, tip3p, tip4p, tip4pfq and tip5p. to assessment of the ability of each model in...

in hard disk drives (hdd), it is necessary to decrease the flying height (fh) between the head and the disk (currently, fh is around 3-5 nm) so as to increase recording densities. retaining the solid lubricant has become a difficult proposition owing to intermittent contact between the surfaces. ztmd and z are used as solid lubricant to lubricate these interfaces. in this paper, the behavior of...

We construct a coarse-grained ~CG! model for dipalmitoylphosphatidylcholine ~DPPC!/cholesterol bilayers and apply it to large-scale simulation studies of lipid membranes. Our CG model is a two-dimensional representation of the membrane, where the individual lipid and sterol molecules are described by pointlike particles. The effective intermolecular interactions used in the model are systematic...

We consider numerical methods for thermodynamic sampling, i.e., computing sequences of points distributed according to the Gibbs–Boltzmann distribution, using Langevin dynamics and overdamped Langevin dynamics (Brownian dynamics). A wide variety of numerical methods for Langevin dynamics may be constructed based on splitting the stochastic differential equations into various component parts, ea...