Sentence examples for molecular structure information from inspiring English sources

Secondly, users can also customize different kinds of optimization for 3-D molecular structure information.

A method is proposed for estimating a priori the binary interaction parameter from molecular structure information.

Machine learning is routinely used in the prediction of chemical properties based on molecular structure information, so called quantitative structure activity relationships (QSARs).

The uploaders are required to provide the molecular structure information (valid SMILES and InChi codes), performance data, experimental conditions, chemical scaffold (coumarin, porphyrin etc).

Optimization-based molecule design is achieved with the genetic algorithm LEA3D, which creates 3D molecular structure information as input for COSMO-RS.

Attenuated total reflectance-infrared (ATR-IR) and Raman spectroscopy as powerful, non-destructive and easy-to-use techniques provide valuable molecular structure information and are convenient for verification of changes in the secondary structure.

The resultant fractions were then analyzed for molecular-structure information via matrix-assisted, laser desorption/ionization (MALDI) mass spectrometry and by high performance liquid chromatography (HPLC) with UV vis detection.

Molecular structure data.

The molecular structure and reactivity information provides new fundamental insights into the catalytic properties of surface vanadia species during C4 hydrocarbon oxidation.

Millions of chemical reactions have been studied, illuminated by our current understanding of molecular structure, but this information is stored in inconsistent language and often bound by publishers' license conditions.

Comparison of the molecular structure and reactivity information provides new fundamental insights on the following topics related to the catalytic properties of surface vanadia species during the sulfur dioxide oxidation reaction:.