molecular dynamics calculation 
Molecular dynamics calculation of the sticking coefficient of gases to surfaces


Molecular dynamics calculation of halflives for thermal decay of LennardJones clusters


The formation in water of highly stable hydrated clusters (Ih symmetry group) and microcrystals (Th symmetry group) from C60 fullerenes is theoretically predicted using a molecular dynamics calculation.


Preliminary results are reported of a molecular dynamics calculation of free energy variations during the dissociation of an antigenantibody complex, hen eggwhite lysozyme  Fab D1.3, using atomic coordinates determined by the group of R.


Finally, the experimental results for bulk GaAs andVAs compare well in a qualitative manner with the momentum distributions that result from an abinitio molecular dynamics calculation.


Molecular dynamics calculation of the Jintegral fracture criterion for nanosized crystals


Superpositions of conformers sampled by the hightemperature molecular dynamics calculation with respect to the three inhibitors were performed, and 13 sets of conformers having the best common overlay to the three inhibitors were selected.


Binding sites for various functional groups were identified in a series of molecular dynamics calculation.


Constant temperature molecular dynamics calculation has also been made for an aqueous solution model simulating the abovementioned mixture.


A detailed molecular dynamics calculation of one of the representative pentapeptide/βCD inclusion complex (βCD/CH3AlaAla TYRAlaAlaCH3) in aqueous solution has also been carried out.


Nonequilibrium molecular dynamics calculation of the shear viscosity of carbon dioxide


Molecular Dynamics Calculation of the Viscosities of Biaxial Nematic Liquid Crystals


Molecular Dynamics Calculation of Critical Point of Nickel


Molecular Dynamics Calculation of the Viscosity of Xenon Gas


Structure Simulation on Twisted Boundaries in SrTiO3 Bicrystals by Molecular Dynamics Calculation


A Molecular dynamics calculation was applied in order to understand the detailed interface structure.


Molecular dynamics calculation for the modified xy model


Figure 10 shows a snapshot after 3 ns molecular dynamics calculation starting from the random gas phase initial condition.


The full classical molecular dynamics calculation was performed over a 1.2 ns time interval, with snapshots taken every 0.002 ps.


The operative belief behind a molecular dynamics calculation is that the simulation has been run long enough to reach the ergodic limit.

