Sentence examples for molecule or calculation from inspiring English sources
This offers interactive data visualization and analysis, even on relatively low bandwidth links, once initial data for a molecule or calculation has been downloaded.
No metadata is exposed on any molecule or its calculation parameters in any standard form and it is difficult to envisage any type of curation that could be successfully applied to such a collection.
In addition, Rcpi (the protein and small molecule descriptor calculation package for R [15]) is the only R package to calculate small molecular descriptors and protein descriptors.
2D NMR spectra provide information useful not only for the structure elucidation of the molecular skeleton but also for the determination of the relative stereochemistry of the molecule and calculation of its 3-D model.
To elucidate the photophysical properties of the molecule, theoretical calculation were performed by density functional theory (DFT) with B3LYP 6-31G(d,p) basis sets using the identified molecular conformations from X-ray analysis.
The user can perform calculations on the entire molecule or on subsets of atoms.
The potentials describing the interactions with the metal surfaces are based on ab initio calculations of a water molecule or an ion and metal clusters of different sizes.
Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron – molecule collision calculations.
Although the optimized box size was determined individually for each molecule, these calculations produce a negligible overhead since Vina computes grid maps quickly and automatically without storing any intermediate data on the disk [34].
In quantum chemistry, the targeted molecules and calculation parameters are typically defined in a single input file (e.g. ".com" file for Gaussian [14] and ".nw" file for NWChem [15]) which makes this conversion much simpler.
This enabled CT to be converted into the number of cDNA molecules and calculation of the ratio of target gene to 18S.
