IHM Meeting Summary Dec 14 2017

IHM Meeting Summary Dec 14, 2017

Attended by Ben Webb, Tom Goddard, Mikael Trellet and Brinda Vallat

The discussion addressed the following:

1. Figure 5 of the manuscript is yet to be revised.

2. Issue 47 and Issue 46: Preliminary definitions for generic distance restraints are available in a separate file on Github. Generic features comprising of a set of atoms/residues can be selected and the distance restraint can be applied between different kinds of feature pairs. This, however, does not provide the complete information required for visualization and validation of the resulting structural models and the associated distance restraints. Clarification is required on how HADDOCK applies distance restraints to features representing the following.

   • Set of atoms: Any atom pair satisfies the restraint or all atom pairs are restrained (ANY/ALL).
   • A residue: May be represented by a single atom (such as C-alpha), center of mass of all atoms, or ANY/ALL atom pairs are restrained.
   • A set of contiguous residues: ANY/ALL residue pairs are restrained, where each residue is represented by a single atom or they may be collectively represented as coarse-grained spheres or Gaussians.
   • A set of dis-contiguous residues: ANY/ALL residue pairs are restrained, where each residue is represented by a single atom.

   Mikael will talk to Alexandre and clarify how these are applied in HADDOCK.

3. The next meeting will be on Thursday, December 21st, at 12:00 PM Eastern time.