The combination of bioinformatic tools for genome analysis, comparative protein modeling, docking calculations and molecular dynamics provided a powerful strategy for the elucidation of molecular mechanisms and structural features of FeSII-nitrogenase interaction.
Real time (in-situ) monitoring of bacterial cells by in-cell NMR studies together with molecular dynamics studies provide valuable insights into the antimicrobial property.
Furthermore, molecular dynamics simulations provide information on the structural coherency of the precipitates and hence justify the sequential parameter transfer.
These geometric features, together with estimates of silica lamina stiffness obtained from molecular dynamics simulations, provide a basis for modeling effective mechanical properties of the clay particle.
Molecular dynamics simulations provide a powerful tool for the identification of these sites, complementing advances in membrane protein structural biology and biophysics.
Our reactive molecular dynamics results provide useful information concerning the mechanical response of hydrogenated and defective MoS2 andthe design of nanodevices.
For the double proton transfer in the DNA base pair analogue ab initio molecular dynamics simulations provide direct information on the infrared spectrum that has also been observed experimentally.
Several important hydrogenase-ferredoxin encounter complexes were identified from this analysis, which were then individually simulated using atomistic molecular dynamics to provide more details of the hydrogenase and ferredoxin interaction.
Our results show that current state-of-the-art molecular dynamics simulations provide quantitative predictions for this epoxy system in its glassy state, including elastic moduli, coefficient of thermal expansion and specific heat.
The experimental results, combined with small-angle X-ray scattering characterization and molecular dynamics simulations, provide a complete picture of the mechanisms of deformation, delamination and rotation of the lamellae during tensile extension of the scale.
