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