Sentence examples for molecular simulations based from inspiring English sources
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 used CADD for molecular simulation based on structure-based drug design, ligand-based drug design, and molecular dynamics [ 23– 28].
Experimentally determined branching densities of the fractions agreed well with a molecular simulation based on a random sampling polycondensation model.
The mechanism of inducing a phase change from α-poly vinylidene fluoride) (α-poly vinylidene is addressed using molecular dynamics simulations based on a molecular mechanics fluorideeld.
The interaction of molecular oxygen with Pt(1 1 1) has been studied using ab initio molecular dynamics simulations based on periodic density functional theory (DFT) calculations.
Molecular dynamics simulations based on a united atom method are employed to study the molecular response of semi-crystalline polyethylene structures with unidirectional and bidirectional molecular orientation.
Here, we study the mechanical properties of single-layer borophene using molecular dynamics simulations based on a newly developed interatomic potential.
