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Advanced Chemistry Development (ACD/labs) [1] is a chemoinformatics company which produces software for use in handling NMR data and predicting NMR spectra. ACD/Labs offers the Aldrich library as an add-on to their general spectrum processing software and specialized NMR software products.
Advanced Chemistry Development, Inc., (ACD/Labs) specializes in the design of software, with a focus on the R&D and chemistry of molecules ('small molecules').They offer software for tasks including analytical data handling and knowledge management; in addition, molecular property modelling and property-based design are relevant areas of expertise in ACD Labs.
While at ACD/Labs Williams was involved in a number of industry firsts [citation needed] including producing a chemical dictionary on a Palm Computer and Pocket PC, [31] working with Gary E. Martin and other colleagues to develop new NMR processing techniques using covariance-based approaches, [32] [33] [34] [35]
Modeller, often stylized as MODELLER, is a computer program used for homology modeling to produce models of protein tertiary structures and quaternary structures (rarer). [2] [3] It implements a method inspired by nuclear magnetic resonance spectroscopy of proteins (protein NMR), termed satisfaction of spatial restraints, by which a set of geometrical criteria are used to create a probability ...
CYANA (combined assignment and dynamics algorithm for NMR applications) is a program for automated structure calculation of biological macromolecules on the basis of conformational constraints from nuclear magnetic resonance (NMR).
Nitrogen-15 is frequently used in nuclear magnetic resonance spectroscopy (NMR), because unlike the more abundant nitrogen-14, that has an integer nuclear spin and thus a quadrupole moment, 15 N has a fractional nuclear spin of one-half, which offers advantages for NMR like narrower line width.
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Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.