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Top : Software : Scientific : Chemistry : NOE and NMR

Highlights
Powerful Command-line File Transfer Programs
This article provides my pick of the best open source command line file transfer programs. The software featured here supports a number of different protocols. They offer shell-like command syntax, and are great for scripting purposes.

(Read more)
Apache
The Apache HTTP Server Project is an effort to develop and maintain an open-source HTTP server for modern operating systems including UNIX and Windows NT. The goal of this project is to provide a secure, efficient and extensible server that provides HTTP services in sync with the current HTTP standards. Apache has been the most popular web server on the Internet since April of 1996. The February 2005 Netcraft Web Server Survey found that more than 68% of the web sites on the Internet are using Apache, thus making it more widely used than all other web servers combined. Read more

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  • 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.
  • XEASY
    EASY3D is an interactive computer program based on the SUNVIEW graphic user interface supported by the Solaris operating system version 1.1. XEASY is written de novo, based on the X Window System to satisfy the requirement for NMR spectrum analysis. Only the routines for integration, automatic anti-phase peak-picking and contouring are translated directly from EASY3D.
  • 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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