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...

a novel computational fluid dynamics and molecular kinetic theory (cfd-mk) method was developed to simulate the impingement of a nanodroplet onto a solid surface. a numerical solution of the navier–stokes equation using a volume-of-fluid (vof) technique was used to model nanodroplet deformation. dynamic contact angle during droplet impact was obtained by molecular kinetic theory. this dynamic c...

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...

prpc conversion to prpsc isoform is the main known cause for prion diseases including crutzfeldt-jakob, gerstmann-sträussler-sheinker syndrome and fatal familial insomnia in human. the precise mechanism underling this conversion is yet to be well understood. in the present work,  using the coordinate file of prpc (available on the protein data bank) as a starting structure, separate molecular d...

the interactions between platinum complexes and human serum albumin (hsa) play crucial roles in the distribution, metabolism, and activity of platinum-based anticancer drugs. octahedral platinum (iv) complexes represent a significant class of anticancer agents that display molecular pharmacological properties different from cisplatin. in this study, the interaction between two pt(iv) complexes ...

styrene polymerization through frp and atrp methods was carried out at 110oc, while in-depth studies were performed by monte carlo simulation.the changes in monomer conversion, initiator concentration, average molecular weight, and polydispersity index were computed over the course of the polymerization. as the results indicate, compared to atrp, the frp reaches higher conversion in a similar r...

Graphene sheets are combined of Honeycombs lattice carbon-carbon bonds which have high natural frequencies, high strength, and high conductivity. Due to important applications of the graphene sheets particularly at higher frequencies, the study of their dynamic behavior is important in this frequency range. From Molecular Dynamics (MD) point of view as the dimensions of graphene sheet incline, ...

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...