Sentence examples for molecular simulation data from inspiring English sources

The underlying dataset consists of experimental and molecular simulation data.

The proposed model is successfully validated against the published experimental and molecular simulation data.

Better agreement with molecular simulation data for fluid mixtures is observed from this study.

Molecular simulation data are used to extend the validity to the liquid state and up to a maximum temperature of 1000 K and a maximum pressure of 700 MPa.

In the present work, the extended Peng Robinson model was reformulated with basis on molecular simulation data of the confined fluid structure, in substitution to the purely empirical approach.

Such Babel of languages that cannot be easily and univocally translated one into another poses one of the major technical obstacles to the preparation, translation, and comparison of molecular simulation data that users face on a daily basis.

DASH: a novel analysis method for molecular dynamics simulation data.

Using this fact and molecular mechanics simulation data we derive an expression for the nonlocal parameter.

This was achieved via computer simulations employing effective pair-potentials, which were derived from ab initio molecular dynamics simulation data using the inverse Monte Carlo (IMC) method.

Here, side chain squared generalized order parameters and entropy of each protein are calculated using 50 ns molecular dynamics simulation data in both apo and bound states.

In this work, molecular dynamics simulation data for a Lennard Jones system are compared with the predictions given by the empirical Soave equation of state.