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MD simulation was carried out by using GROMACS 4.53.
MD simulation studies revealed possible molecular interaction between drug-polymer.
MD simulation trajectories for at least 3,100 ps for each model were generated previously.
Additional MD methods, supporting NMR spectra, and the multivariate analysis of the MD simulation data.
Figure 1 Schematic of MD simulation model.
Snapshot from a MD simulation by Hughes and Gale [138].
The MD simulation snapshots are shown in Fig. 4.
Snapshot from a MD simulation by Wu et al. [128].
Fig. 1 MD simulation model of nanometric cutting.
Fig. 1 The MD simulation model in the nano-cutting.
The red solid curve is from the MD simulation results.
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