· Delarue web servers
· PDB_Hydro Flow chart
· Modify PDB structures
  · Fix missing side chains
  · Flip HNQ side chains
  · Refine sidechain torsions
  · Single point mutations
  · Change sequence (decorate)
  · Generate loops
· Solvate PDB structures
  · Assign charges (PQR)
  · Solvate using GPBL
  · Place Waters
  · All in one
· NEW !!! AQUASOL !!!
  · Run AquaSol
· References
· Homes/Links
· Job queue status

Solvate with AquaSol

Major improvements on both the method and its efficiency have been made on PDB_HYDRO, leading to a new version of the program: AquaSol, thanks to Patrice Koehl: see here.

Also, a recent article describing how it is possible to account for water-water interactions in the same formalism can be found here.

To visualize the maps (ion densities, electrostatic potential), untar the map.tar file, rename the .cns files into .xplor files and use load and isomesh commands in pymol to load the maps...




  Marc Delarue http://lorentz.dynstr.pasteur.fr
Page last modified 16:50 May 02, 2016.