Molecular simulations based on a Monte-Carlo sampling technique were used to directly evaluate the intermolecular energy between specific molecules.
Mesoscale molecular simulations, based on parameters obtained through atomistic molecular dynamics and Monte Carlo calculations, have been used for modeling and predicting the behavior of PET/PEN blends.
Recent work has shown that molecular simulations based on explicit representations of solvent molecules and monovalent ions can also provide useful insights regarding the ionic atmospheres around model RNA systems.
These studies were carried out using molecular simulations based on a recently developed continuum solvation model that was designed for studying conformational and binding equilibria of intrinsically disordered molecules such as polyglutamine systems.
We find it significant that in both molecular simulations, based on HLA-A2 21, and H2-Kd crystal structures (this work), the relative orientations of p6G and p8R are nearly identical.
We study the folding mechanism of an analog of the C-peptide of ribonuclease A in explicit water by a replica-exchange multicanonical molecular dynamics simulation based on all-atom models.
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium).
Molecular dynamics simulation based on the second generation Brenner potential has been employed to investigate the mechanical properties and failure mechanism of Y-junction carbon nanotubes (Y-CNTs) under tensile loading.
In the present study, the thermal conductivity (TC) and heat transport properties of nitrogen doped graphene (N-graphene) were investigated as a function of temperature (107 400 K) and N-doped concentration (0.0 7.0%) using equilibrium molecular dynamics simulation based on Green Kubo method.
