Sentence examples for molecular dynamics data from inspiring English sources

A data compression algorithm is designed for scalable I/O of molecular dynamics data.

It is well known that, in some situations, principal component analysis (PCA) carried out on molecular dynamics data results in the appearance of cosine-shaped low index projections.

The model is fully validated by means of comparisons with experiments, molecular dynamics data and finite element analyses obtained from the literature.

A classical phenomenological kink-pair model is fitted to the molecular dynamics data and used to correct for the significantly lower strain rate of deformation present in experiments as compared to molecular dynamics simulations.

The correction to saline fluid conductivities from molecular dynamics data (Sakuma and Ichiki 2016) results in a 50%% increase of maximum salinities with respect to former estimates (Hyndman and Shearer 1989; Reynard, et al. 2011), without affecting substantially their general conclusions because salinities change over more than one order of magnitude.

We investigated the influence of separation conditions, namely mobile phase composition (ion interaction agent content, pH and organic constituent content), on sequence-dependent separation by means of ion-interaction RPLC (II-RPLC) using two types of models: experimental design artificial neural networks (ED-ANN), and linear regression based on molecular dynamics data.

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

The calculation of radial distribution functions (RDFs) from molecular dynamics trajectory data is a common and computationally expensive analysis task.

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.

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.