Sentence examples for by atomistic simulations using from inspiring English sources

We review briefly some of the recent results obtained by ab initio calculations and by atomistic simulations using empirical interatomic potentials.

In order to investigate the structure function relationships in these proteins, we have examined the bis-histidyl and ligand-bound hexacoordinated states by atomistic simulations using in silico structural models.

We do this by means of very large scale, three-dimensional atomistic simulations using the quantum mechanical bond order potential.

All the atomistic simulations used the ClayFF[ 53] and CVFF[ 70] forcefields to describe the clay and the polymers respectively.

To make a scale transition from the atomistic to the continuum scale, we propose a surface layer model that is informed by atomistic simulations.

This work provides the first report on the complete surface elasticity tensors of wurzite GaN by atomistic simulations.

Our approach employs a combination of atomistic level simulations using interatomic potentials with the lowest energy configurations being refined by DFT.

Here, the equilibrium ensembles of monomeric Aβ alloforms Aβ1 40 and Aβ1 42 are investigated by Monte Carlo simulations using an atomistic force field and implicit solvent model that have been shown previously to correctly reproduce the ensemble properties of other intrinsically disordered polypeptides.

Here, we note that the larger value of elastic modulus measured by atomistic simulation is due to the loading rate used in simulation being a few orders of magnitude larger than the rate considered in AFM experiments.

The findings are supported by atomistic simulation.

The unliganded GR crystal structure was relaxed in a ∼20 ns atomistic MD simulation using the YAMBER3 knowledge-based force field, employing explicit solvent and physiological conditions.