Sentence examples for molecular structures from from inspiring English sources

The interface part permits the automatic reading of the molecular structures from the output files of different electronic structure codes.

The outcome was the atomic detail of a large ensemble of representative molecular structures from which both molecular and global product properties were deduced.

First, they retrieved candidate molecular structures from PubChem using exact mass.

Fig. 2 Computational steps workflow for extracting re-computable molecular structures from PDF articles as implemented in ChemEngine.

An important application arises in the conformation of molecular structures from nuclear magnetic resonance data (see [2] and [3]).

Accounts of crystal and molecular structures from diffraction techniques or reports of spectra and their assignments and, similarly, computational structure determinations (if they do not contain meaningful discussions of structures and energetic or comparisons with related systems or new methodologies).

By means of classical Molecular Dynamics we obtain the conformation of each lowest-energy molecular structure from which we derive more than a thousand of structural descriptors necessary for building predictive QSAR models.

What makes flu so hard to prevent is that the virus changes its molecular structure from year to year.

1965: The DENDRAL project for computing molecular structure from mass-spectrogram data is begun by Ed Feigenbaum and Joshua Lederberg (professor of genetics).

Mass spectra are used to determine not only the complete molecular formula of the compound but also the molecular structure from the way the molecule fragments.

It is a deceptive, shapeshifting mass: from some angles it has echoes of a crystalline molecular structure; from others it looks like a matted tangle of hair pulled from the plughole.