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Top : Software : Scientific : Chemistry : NOE and NMR

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9 Excellent Open Source Configuration Management Applications
This software automates the configuration of machines to a particular state. Like any other tools, they are designed to solve specific problems in certain ways. The goal is to get a system from whatever state it is in, into the desired state. Configuration management software are the tools of choice for many system administrators and devops professionals.

(Read more)
Pinta
Pinta is an extremely versatile, extensible, self-learning image classification program. It uses texture and color analysis and neural network techniques to automatically learn differences in images. Read more

Links:

  • ACME
    ACME is an interactive interface for measuring coupling constants from cross peaks in regular 2D COSY spectra. ACME is built from tools in the NMRPipe System.
  • AQUA
    AQUA is a suite of programs for Analyzing the QUAlity of biomolecular structures that were determined via NMR spectroscopy.
  • Aria
    Ambiguous Restraints for Iterative Assignment: a software for automated NOE assignment and NMR structure calculation. It speeds up the NOE assignment process through the use of ambiguous distance restraints in an iterative structure calculation scheme
  • MEXICO
    MEXICO Suite of Programs for NMR Chemical Exchange Lineshape Calculation
  • MNMR
    The MNMR package consists of a series of programs for doing analysis of 2D, 3D, 4D, etc. NMR spectra of proteins. The programs enable the user to do Fourier transform, baseline correction, phase correction, projections, extractions, and to do contouring on different media. A set of library functions is included to read and write slices from spectra processed with this package.
  • NMRDraw
    NMRDraw is the companion graphical interface for NMRPipe and its processing tools. Features of NMRDraw include: Interactive interface for inspecting 1D-4D FIDs, interferograms, and spectra, real-time manipulation of one or more 1D vectors within the viewed data, including pan, zoom, vertical scaling and offset, with 1D spectral graphics overlaid on 2D contour display, real-time phasing of one or more vectors for any dimension, with imaginary data reconstructed automatically as needed, and more.
  • NMRPipe
    NMRPipe provides comprehensive facilities for Fourier processing of spectra in one to four dimensions, as well as a variety of facilities for spectral display and analysis. It is currently used in over 300 academic and commercial laboratories.
  • NMRWish
    NMRWish is a custom version of Tcl/Tk for use with the NMRPipe System
  • SIMMOL
    SIMMOL is a flexible tool for visualization and assignment of NMR tensorial interaction in molecular structures.
  • SIMPSON
    SIMPSON is a general purpose solid-state NMR simulation software. It features multi-pulse 1D and multidimensional solid-state NMR simulations on large spin systems with input files implemented using a simple scripting language (Tcl). The helper application SIMMOL helps you setting up the large spin systems based on polypeptide structures.
  • Sparky
    Sparky is a graphical NMR assignment and integration program for proteins, nucleic acids, and other polymers.
  • SPIN
    SPIN calculates NMR spectra for systems of up to 9 spin 1/2 nuclei, given chemical shifts and coupling constants as inputs.
  • SSIA
    SSIA is for predicting the magnitude and orientation of a sterically induced alignment tensor from a solute's (protein or DNA/RNA) three-dimensional shape.
  • UNIO
    UNIO enables you to perform automated NMR data analysis for protein 3D structure determination. UNIO represents the result of more than a decade of meticulous research performed in order to enable accurate, objective and highly automated protein structure determination by NMR.
  • XNMR
    XNMR is software for the X-Window-System (X11), capable of simulating exchange-broadened NMR spectra of molecules with up to nine chemical configurations. XNMR further supports up to a certain degree the processing of experimental data obtained with Bruker NMR spectrometers.



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