this work is conducted to obtain mechanical properties of microtubule. for this aim, interaction energy in alpha-beta, beta-alpha, alpha-alpha, and beta-beta dimers was calculated using the molecular dynamic simulation. force-distance diagrams for these dimers were obtained using the relation between potential energy and force. afterwards, instead of each tubulin, one sphere with 55 kda weight ...

conclusions accordingly, it can be concluded that locally low temperatures and acidic conditions are the main suspected reasons for protein misfolding. results based on the study findings the low temperature, 0°c, and acidic condition change the structure more strongly than other mentioned conditions. the low temperature and acidic conditions seem to have the most misfolding effect on insulin s...

insulin-like growth factor (igf-1) is an anti-apoptosis factor in multiple cell types associated with various cancers. computational methods allow investigating the systems between 50–100 atoms in the frame of quantum mechanics and up to 50,000 atoms with molecular dynamics. since there are specific interactions between the residues, the solvent could play an important role in the stability of ...

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...

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...

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...

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 molecular dynamic technique was used to simulate the nano-indentation test on the thin films of silver, titanium, aluminum and copper which were coated on the silicone substrate. the mechanical properties of the selected thin films were studied in terms of the temperature. the temperature was changed from 193 k to 793 k with an increment of 100 k. to investigate the effect of temperature on...

the molecular weight distribution of 4 commercial isotactic polypropylene (ipp) samples was estimated using rheological data. the dynamic moduli data, obtained from rheological measurements in linear viscoelastic region was used for calculation of relaxation time spectrum, h(τ) and then shear relaxation modulus, g(t). finally, applying thimm kernel function and relaxation modulus data in genera...