Sentence examples for molecular structures data from inspiring English sources

The main hurdle with scaling these approaches up to larger data sets, is that the computation time and memory usage scale up too, in most cases in a more than linear fashion due to the complexity of three-dimensional molecular structures data.

The Cambridge Structural Database ( CSD ) contains a large amount of molecular structure data ( bond length, bong angle and torsion angle data).

Molecular structure data.

Since CML can be extended, it is possible to reuse existing conventions for molecular structure data, and add new conventions for the additional quantum data.

The poor results from the confirmatory bioassay experiments have led to a question of molecular structure data representation and this is an area for future work.

This implementation would be further improved by automating the creation of NWChem inputs from, e.g., molecular structure data, and starting the NWChem process.

This program recognizes textual patterns from the supplementary data and generates standard molecular structure data (bond matrix, atomic coordinates) that can be subjected to a multitude of computational processes automatically.

The technology (first reported in DeSutter & Stieff, 2014) belongs to a class of molecular visualization interfaces (e.g., Jmol, PyMOL, Avogadro) that use molecular structure data files to depict complex molecules as a visual representation of atoms (spheres) connected via single, double, or triple bonds (cylinders).

Of course, the method is dependent on molecular structure data.

Our goals are to [ 13][ 14]: (1) Use the results of the Quantum Mechanics based models (molecular structure data) and Molecular dynamics models (molecular binding data) to create the micro-level biological event models.

Molecular structure data are therefore three-dimensional geometrical figures of versatile shapes or related information that can be easily converted to three-dimensional structures usually with the aid of computer software.