Software Directory

To process electron diffraction patterns from polycrystalline or amorphous samples.

A program to generate energy-vector models from Gavezzotti's PIXEL calculations.

PROCHECK suite of programs provides a detailed check on the stereochemistry of a protein structure.

Modeling package. Includes Molecular Mechanics(MMX)and Semi-emprical(Mopac 6.0) for geometry optimization,conformationnal research(using recent techniques as genetic algorithms),Lipophicity calcs(Logp..),Qsar and datamining(Factorial analysis,neuronal network&genetic algorithm)

Protein visualisation tool. Aims to provide a powerful, extensible environment in which users can easily customise the program to view the data exactly how they want

Profex is a graphical user interface for Rietveld refinement of powder X-ray diffraction (XRD) data with the Rietveld kernel BGMN. It can be used for phase identification, phase quantification, structure refinement, generation of electron density maps and waterfall plots, generic peak fitting, peak integration, file conversion, and export of results and graphs to tables and figures. The program supports a variety of raw data file formats and can import structural data from CIF and ICDD XML files. Profex and BGMN are distributed as free and open-source software and run on Windows, MacOS and Linux.

Rietveld method. For further information contact CCP14 or contact J. K. Cockcroft.

Protein Fold Identification Tool. Combines an aminoacid sequence

GUI programm for X-ray and neutron powder data treatment. Peak fitting. Overlapping reflections. Permits to process total pattern part by part. DOS and WINDOWS operating systems.

Functions to calculate powder-pattern peak profiles with axial-divergence asymmetry.

ProMSED2 is the enhancement of ProMSED made according to user's remarks and suggestions.

Aimed at the determination of a protein's native fold. Assists you in protein structure quality control. It calculates a score for your input-structure. Scores of native protein folds are in a characteristic range.

The PROSPERO web server is intended both to provide a means of organizing the potentially large numbers of experimental characterizations measured from purified proteins, and to provide useful guidance for structural biologists who have succeeded in purifying their target protein but have reached an impasse in the difficult and poorly understood process of turning purified protein into well diffracting crystals.

Set of popular programs for powder diffraction data analysis: PRMAIN maintains data files and prepares input files, APPLE refinement of unit cell parameters, DICVOL indexing, LATCON refinement of unit cell parameters, LAZY diffraction pattern simulation, NEWPEAK diffraction pattern analysis, POWDER, TREOR,VISSER indexing.

Integrated collection of crystallographic programs designed for the structure analysis of macromolecules.

Uses quaternions to calculate the best superposition of molecule models in pdb format

Protein Sequence Analysis

A web based suite for protein structure analysis. Calculate and display various hidden structural and functional features of three-dimensional protein structures.

Java based vizualization tool for viewing PSdb entries. The

Calculation and graphical representation of multiple diffraction patterns (intensity dependent psi-lambda peak location plot). Version 01.01