in this work, a molecular dynamics simulation of the transport of water - methanol mixture through the single wall carbon nanotube (swcnt) is reported. methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is as an intermediate between polar and strongly polar molecules. some physical properties of the methanol-water mixture such as r...

medicinal chemistry depends on many other disciplines ranging from organic chemistry andpharmacology to computational chemistry. typically medicinal chemists use the moststraightforward ways to prepare compounds. the validation of any design project comes from thebiological testing.studies of the binding site of vinblastine by a single cross—linking experiment identified it asbeing between resi...

molecular dynamics simulation has been performed to analyze the effect of the presence of gold nanoparticle on dynamics of kob-anderson binary lennard-jones (blj) mixture upon supercooling within the framework of the mode coupling theory of the dynamic glass transition. the presence of gold nanoparticle has a direct effect on the liquid structure and causes the peaks of the radial distribution ...

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...

microtubule affinity-regulating kinase 2 (mark2) protein has a substantial role in regulation of vital cellular processes like induction of polarity, regulation of cell junctions, cytoskeleton structure and cell differentiation. the abnormal function of this protein has been associated with a number of pathological conditions like alzheimer disease, autism, several carcinomas and development of...

efficiency of enzymes which are used in industrial or environmental applications is highly dependent on their thermal stability. in this study, the stability of dfpase has been evaluated after introducing disulfide bonds to the structure. the results obtained from a series of protein design software were subjected to molecular dynamics simulation at different temperature to test the performance...

in this report, we describe a procedure for in-silico design of a novel haloalkane dehalogenase protein that exhibits luciferase property which can be potentially used in biosensor applications. from a pdb blast search, the selected haloalkane dehalogenase (pdb code: 1ede) had a close structural homology with a lucifearse (pdb code: 2psj chain a) sharing an identity of 33%. initially, the amino...

the aim of this research is to calculate the elastic constants and bulk modulus of cu-20 wt% ni random nanoalloy. the molecular dynamics simulation technique was used to calculate the mechanical properties in npt ensemble. the interaction between atoms as well as cohesive energy in the nanoalloy modeled systems was calculated by morse et al. two body potential. also the temperature of the syste...

the overall aim of this study is to calculate some water properties in the single wall carbon naotubes (swcnt) and compare them to the bulk water properties to investigate the deviation of water properties inside the swcnt from those in the bulk. here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (md) ...