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Comparison of software for processing NMR spectra. Software Author, creator ... Free GPLv2: matNMR
The Collaborative Computing project for NMR spectroscopy was set up in with three main aims; to create a common standard for representing NMR spectroscopy related data, to create a suite of new open-source NMR software packages and to arrange meetings for the NMR community, including conferences, workshops and courses in order to discuss and spread best-practice within the NMR community, for ...
The software C++ library for LC-MS/MS data management and analysis offers an infrastructure for the development of mass spectrometry-related software. It allows peptide and metabolite quantification and supports label-free and isotopic-label-based quantification (such as iTRAQ and TMT and SILAC ) as well as targeted SWATH-MS quantification.
It is used in the fields of X-ray crystallography and nuclear magnetic resonance spectroscopy of proteins (NMR) analysis. [ 1 ] X-PLOR is a highly sophisticated program that provides an interface between theoretical foundations and experimental data in structural biology, with specific emphasis on X-ray crystallography and nuclear magnetic ...
relax Software for the analysis of NMR dynamics; Vespa - VeSPA (Versatile Simulation, Pulses and Analysis) is a free software suite composed of three Python applications. These GUI based tools are for magnetic resonance (MR) spectral simulation, RF pulse design, and spectral processing and analysis of MR data.
NMRPipe is a Nuclear Magnetic Resonance data processing program.. The project was preceded by other functionally similar programs but is, by and large, one of the most popular software packages for NMR Data Processing in part due to its efficiency (due to its utilization of Unix pipes) and ease of use (due to the large amount of logic embedded in its individual functions).
Free open-source, GPL C++, Qt, extensible via Python modules BALL: Molecular dynamics MM NMR: LGPL open-source: Standalone program [7] Cn3D: Free open-source: Standalone program [8] In the NCBI C++ toolkit Coot: XRD: Free open-source: Gabedit: XRD MM: Free open-source: C [9] Jmol: Free open-source: Java (applet or standalone program) Transpiled ...
A critical option was the implementation of the first practical gauge-invariant atomic orbital (GIAO) NMR program by Wolinski, who additionally included a highly efficient integral package. [1] Bofill executed an unhindered natural orbital-complete active space (UNO-CAS) program including analytical gradients; this is a minimal-cost alternative ...