Choose next tool for Phenix ChimeraX user interface

[Tom Goddard]

What will be the next ChimeraX Phenix user interface after the "douse" tool is finished? Dorothee suggested 5 ideas below.

Probably Tristan has the most insight into what will be most valuable for people building structures.

Begin forwarded message:

From: Dorothee Liebschner <dcliebschner@…>
Subject: Re: R24 Monthly
Date: September 8, 2022 at 7:05:00 AM PDT

Hi everyone,

Below is a list of possible candidates for integration into ChimeraX. We can discuss the tools at the R24 meeting. I added the links to the documentation if you want to have a look.

• loop fitting (​https://phenix-online.org/documentation/reference/fit_loops.html): build a loop into density to connect existing chain ends.
• dock-in-map (​https://phenix-online.org/documentation/reference/dock_in_map.html): automatically dock a model or models into a map.
• Randy's new EMPlacement method (we talked about this at the last meeting)
• map-symmetry (​https://phenix-online.org/documentation/reference/map_symmetry.html): identify the symmetry in a map and create a file with the symmetry operations.
• comprehensive validation (​https://phenix-online.org/documentation/reference/validation.html): validate a model (clashes, rotamers, Rama angles, outliers, etc).
• phenix.match_maps (superposes maps or mtz files)

Best wishes,

Dorothee

[pett]

Chose Randy's new EMPlacement method

[pett]

EM placement tool implemented.

[pett]

Loop fitting implemented; fit ligand in map next