The influence of temperature on the surface structure of the octadecylsilica (ODS) bonded phase was investigated with a molecular dynamics (MD) simulation. The MD simulation was applied to a molecular model consisting of three parts: amorphous silica base, dimethyloctadecylsilyl ligands and n-hexane as a mobile phase solvent. More detailed information on the effect of temperature was obtained a...

in this work, the thermal reaction of aluminum (al) and nickel oxide (nio) was investigated by molecular dynamics simulations. some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. reaxff force field was performed to study the al/nio thermite reaction behavior at five different temperatures (5...

Lack of naturally occurring modified nucleoside 5-taurinomethyluridine (τm5U) at the 'wobble' 34th position in tRNALeu causes mitochondrial myopathy, encephalopathy, lactic acidosis and stroke-like episodes (MELAS). The τm5U34 specifically recognizes UUG and UUA codons. Structural consequences of τm5U34 to read cognate codons have not been studied so far in detail at the atomic level. Hence, 50...

The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals ~Ni, Cu, Ag, Au, Pt, Rh! are studied using molecular dynamics ~MD! simulations. The structures are described at elevated temperatures by the force fields developed by Sutton and co-workers within the context of the tight binding approach. In these simulations the thermodynamic and mechanical prope...

The dynamics of the hydrogen bond network of isotopically substituted liquid water are investigated with a new ultrafast nonlinear vibrational spectroscopy, three-dimensional infrared spectroscopy (3D-IR). The 3D-IR spectroscopy is sensitive to three-point frequency fluctuation correlation functions, and the measurements reveal heterogeneous structural relaxation dynamics. We interpret these re...

The aim of this study was to evaluate hypocholesterolemic potential phytoconstituents ethanolic seed extract cumin (Cuminum cyminum L.) by assessments interaction capabilities with 3-hydroxy-3-methyl-glutaryl-coenzyme A reductase (HMG-CoA) through in vivo and silico along screening the test extract. were identified Gas chromatography-mass spectrometry (GC-MS)/MS examinations. hypercholesterolem...

Since plants are susceptible to biotic and abiotic attacking, they present short and long-term defense mechanisms that are mediated by several signaling molecules, such as salicylic acid (SA) [1]. However, the signal to distal plant regions is not driven by SA, but through methyl salicylate (MeSA) molecule. The MeSA is generated in a reaction catalyzed by SABP2 (catalytic site formed by Ser81, ...

Analyses of similarities and changes in protein conformation can provide important information regarding protein function and evolution. Many scores, including the commonly used root mean square deviation, have therefore been developed to quantify the similarities of different protein conformations. However, instead of examining individual conformations it is in many cases more relevant to anal...

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) ...

Native-like folded conformations of bovine pancreatic trypsin inhibitor protein are calculated by searching for conformations with the lowest possible potential energy. Twenty-five random starting structures are subjected to soft-atom restrained energy minimization with respect to both the torsion angles and the atomic Cartesian co-ordinates. The restraints used to limit the search include the ...