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Massxpert
Jul 20, 2023
Software suite for (bio)chemists
The massXpert project aims at providing biochemists with a software package allowing the following
- User-specific atom definitions and polymer chemistry definitions;
- Powerful sequence editing with user-defined glyphs for each monomer and monomer chemical modification. Multi-region selections;
- Polymer sequence chemical/enzymatic cleavage;
- Intramolecular cross-linking, like disulfide bonds with total resolution of the peptides generated upon enzymatic cleavage;
- Gas-phase fragmentation of oligomers;
- Mass-to-charge ratio calculations with inline change of ionization agent;
- Calculation of net electrical charge and of isoelectric point even by taking into account monomer modifications if polymer is a protein;
- Simulation of isotopic patterns for any chemical formula and z charge;
- A number of plugins allow 1 translation of the sequence from one format to another using a dictionary, like between the 1-letter code and the 3-letter code of proteins 2 conversion of number format according to any localized number format 3 sort mass lists.
Checkout these related ports:
- Zx - MQT ZX A library for working with ZX-diagrams
- Zotero - Reference management for bibliographic data and research materials
- Yoda - Particle physics package with classes for data analysis, histogramming
- Xtb - Semiempirical Extended Tight-Binding Program Package
- Xmakemol - Molecule Viewer Program Based on Motif Widget
- Xdrawchem - Two-dimensional molecule drawing program
- Xcrysden - Crystalline and molecular structure visualisation program
- Xcfun - Exchange-correlation functionals with arbitrary-order derivatives
- Wxmacmolplt - Graphical user interface principally for the GAMESS program
- Wwplot - Plotting tool for experimental physics classes
- Wannier90 - Maximally-localized Wannier functions (MLWFs) and Wannier90
- Votca - CSG and XTP libraries for atomistic simulations
- Voro++ - Three-dimensional computations of the Voronoi tessellation
- Vmd - Molecular visualization program
- Vipster - Crystalline and molecular structure visualisation program