Alexandre Bonvin bio photo

Computational Structural Biology group focusing on dissecting, understanding and predicting biomolecular interactions at the molecular level.

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Latest changes - version September 2020

Latest changes - version September 2020

- Added beta sialic acid (SIB), and additional linkages between glycans
- Added modified DNA baseJ (DJ)
- Corrected issue with automatic his protonation state
- Added automatic definition of restraints to maintain ions in their coordination sphere.
- Modified analysis scripts to work with a single ligand molecule

Changes - version July 2020

  • Added support for glycosylated proteins
  • Improved diagnostics
  • Minor fixes and code cleaning

Changes - version June 2020

  • Adapted the CG-to-AA conversion script to allow to morph larger conformational changes and use secondary structure restraints
  • Corrected an issue in automatic secondary structure definition leading failures for very large systems
  • Exposed a new parameter in run.cns (flcut_nb) that allows to control the distance cutoff to automatically define semi-flexible regions

Changes with respect to version 2.2

  • Extension to up to 20 molecules docking
  • Coarse grained docking implemented based on the Martini force field v2.2 for both proteins and nucleic acids
  • Z-restraining potential as implicit membrane restraining potential
  • Cryo-EM restraints implementation
  • Added option to turn off (partially) analysis (speeds up the overall running time) Default settings only perform clustering
  • For refinement (randorien=false), missing atoms are now rebuilt in the context of the complex
  • Added automatic identification of cyclic peptides
  • Added automatic idenfification of D-amino acids
  • Added support for C6 symmetry
  • Added support for shapes
  • Added option to automatically define HIS protonation states based on electrostatic energy
  • Changed default dielectric treatment to distance dependent dielectric with eps=10 for it0 and 1 for it1 (Note should not be used for nucleic acids and coarse graining)
  • Turn off by default explicit solvent final refinement (only EM performed)
  • Switched nucleic acid support to use 1/2 letter code for RNA/DNA
  • Added option to fix molecules in their original position

Please send any suggestions or enquiries to Alexandre Bonvin