Good point and it would be very handy indeed for the below purpose - if you
find/make the tool, may I kindly ask for a link :-)
https://journals.iucr.org/j/issues/2025/02/00/gj5316/index.html
Cheers, BR
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Bernhard Rupp
https://www.hofkristallamt.org/
[email protected]
[email protected]
+1 925 209 7429
+43 676 571 0536
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People can be divided into three classes:
The few who make things happen;
The many who watch what is happening;
and the overwhelming majority who have
no clue what is happening.
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On Tue, Apr 1, 2025 at 6:26 PM James Holton
Hey all,
Don't worry, nothing is funny today. I have a real question:
Is there a way to force phenix.autobuild to build in the entire sequence? As in: the full length of the actual molecule that is in the crystal, such as what is supposed to go into SEQRES, regardless of "visible" density? I am trying to come up with a pipeline for prepping MD simulations of protein crystals. It seems proper to me that the molecule being simulated should be the actual molecular species, disordered bits an all. However, we don't seem to have good technology for building protein chains into "nothingness". Yes, I know Alphafold is a thing, but it is rubbish at clashes in the context of a crystal.
I mean, I could write something, but does this tool already exist?
Cheers, and happy Tuesday,
-James Holton MAD Scientist
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