[Chimera-users] calculating % exposed surface area

[Elaine Meng]

Currently it is not possible to use ChimeraX for this specific workflow, however, because it does not calculate residue solvent-excluded surface (SES) area values.  The values supplied for normalization in that page (to calculate % exposed) are SES calculated with the Chimera parameters.  These were kindly supplied by another group, as cited in that page.
<https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/surfnorm.html >

The ChimeraX command "measure sasa" measures solvent-accessible surface (SAS) area and can assign the per-residue and per-atom values as attributes.  
<https://rbvi.ucsf.edu/chimerax/docs/user/commands/measure.html#sasa>

Theoretically somebody could generate the GXG tripeptides as proxy for the fully exposed state and measure SAS for each X in ChimeraX to compile a list of suitable values for normalization to calculate % exposed, but as far as I know, it hasn't been done.

Here's diagram showing the difference between SES and SAS for those who may not be familiar with these terms:
<https://rbvi.ucsf.edu/chimerax/docs/user/commands/surface.html#surfdefs>

Elaine


> On Feb 25, 2021, at 9:54 AM, Tom Goddard <goddard at sonic.net> wrote:
> 
> Hi David,
> 
>   Maybe your structure has ligands, ions, or solvent atoms -- no surface is computed for those and so they don't get an areaSES attribute.  You could put in a check
> 
> if hasattr(r, 'areaSES'):
>   r.relSESA = r.areaSES/ r.areaSESgxg
> else:
>   print 'Residue has no areaSES', r, 'type', r.type
> 
> You might be interested instead using our newer program ChimeraX.  Chimera often fails to compute molecular surfaces and SES areas for large structures.  ChimeraX uses new code that always works.
> 
>   Tom
> 
> 
>> On Feb 25, 2021, at 5:53 AM, David Leeming <david.leeming at student.manchester.ac.uk> wrote:
>> 
>> Dear Chimera users, 
>> I'm attempting to write a chimera script to automate the process of calculating the relative exposure of residues as per this tutorial: https://www.cgl.ucsf.edu/chimera/docs/UsersGuide/surfnorm.html 
>> 
>> The script I have is as follows: 
>> rc('surface') #   defines areaSES of residues 
>> rc('defattr C:/Users/Admin/Downloads/areaSESgxg.txt log 0') # define attribute using areaSESgxg.txt
>> for m in chimera.openModels.list(modelTypes=[chimera.Molecule]):
>>     for r in m.residues:
>>         r.relSESA = r.areaSES/ r.areaSESgxg
>> 
>> However, when I run this script, I am receiving this error: 
>> <Outlook-1he3xhiv.png>
>> When I run the process using the UI I can successfully calculate relSESA
>> By using the command: "surface" 
>> Then using the assign attribute function to assign areaSESgxg.txt
>> Followed by using the calculate attribute function to calculate per residue: residue.areaSES/ residue.areaSESgxg
>> 
>> Could you advise on any methods I could use to fix this script to produce the output I am receiving from the UI.  
>> 
>> Kind regards, 
>> David
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