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The software includes PDF report generation, spectrum prediction (database-trained and/or algorithm based), structure drawing, structure search, spectrum search, text field search, and more. Access to the databases is available to subscribers either as NMR only or combined with mass spectrometry and FT-IR data.
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).
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.
It supports DIA-based profiling of PTMs, such as phosphorylation and ubiquitination, new technologies such as Scanning SWATH [36] and dia-PASEF, [37] and can perform library-free analyses (acts as a database search engine). [38] FlashLFQ Open source: FlashLFQ is an ultrafast label-free quantification algorithm for mass-spectrometry proteomics. [39]
OpenChrom is an open source software for the analysis and visualization of mass spectrometric and chromatographic data. [4] Its focus is to handle native data files from several mass spectrometry systems (e.g. GC/MS, LC/MS, Py-GC/MS, HPLC-MS), vendors like Agilent Technologies, Varian, Shimadzu, Thermo Fisher, PerkinElmer and others.
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