To study intermolecular interactions, molecular dynamics simulation was performed on the wax-asphaltene assembly to study molecular conformation and packing of asphaltene molecules in the presence of wax.
Solution NMR spectroscopy is a mature technique for the investigation of biomolecular structure, dynamics, and intermolecular associations, however its use in protein nanoparticle interaction studies remains scarce and highly challenging, particularly due to unfavorable hydrodynamic properties of most nanoscale assemblies.
We have focused on the effect of the concentration and the size of the silica particles on diffusion coefficients of gases and the changes of free volume and translational dynamics and intermolecular energies.
Diffusion is formally modelled by Brownian dynamics, taking intermolecular forces explicitly into account, and integrating over the velocities of the object [ 23].
Experimental, computational, and theoretical advances have enabled in-depth studies of topologically complex DNA, with recent efforts focused on complex molecular conformations, intermolecular interactions, and topology-dependent dynamics.
The slow diffusion was interpreted as dynamics of large intermolecular PVP C70 complexes while the fast diffusion was associated with the presence of individual PVP molecules in solution.
Molecular dynamics simulations showed similar intermolecular atomic contacts between the WT and the deprotonated cTnI A164H variant.
Molecular dynamics simulations with the adaptive intermolecular reactive bond order (AIREBO) potential are performed to study the high-temperature (T) behavior of monolayer graphyne and graphdiyne (MGY and MGDY).
Additionally, molecular dynamics simulations illustrate that the increased intermolecular interaction energy induced by preferable electron-donating groups aggravates the intermolecular aggregation.
Binding of an intramolecular biosensor or of a relatively abundant intermolecular biosensor introduces observer effects in which the dynamics of the target molecule under study are significantly perturbed, whereas binding of a sparingly expressed intermolecular biosensor is subject to a saturation effect, where the pool of unbound biosensor is significantly depleted.
