Sentence examples for solvent model from inspiring English sources
Systems were prepared in 10 × 10 × 10 Å buffered cubic box with a TIP3P solvent model.
For the implicit solvent model, the band gap continues this widening trend to ∼7 eV.
The implicit solvent model using solvent-accessible surface area was also implemented.
Thereafter, all the inhibitors were scored by the QM approach utilizing the COSMO implicit solvent model.
The corrected landscape matched well that obtained from a simulation with the explicit solvent model.
To assess the effects systematically, we examined two intra-polypeptide force fields for each solvent model.
The energies of complexes were calculated with the OPLS3 force field and Generalized-Born/Surface Area continuum solvent model.
Solvation free energies in water, n-octanol and n-octane have been determined using the SMD solvent model.
The all-atom OPLSAA force field with an explicit solvent model is used for both protein folding simulations.
Including a solvent model is like introducing a systematic error to the DFT calculations when comparing with gas phase experimental values.
