Dear Boaz
I think your original answer must have been steganographic ;-0 Maybe white text
on a white background ;-? Anyway, I can see it below now that I have started
typing this reply, and advice is excellent.
My answer to Rafael's question would be to look at apbs:
https://www.poissonboltzmann.org/
This gives you a map of the potential. It's a while since I dabbled with it,
but I remember using it and it was all pretty workable as a standalone program,
even for an electrostatics non-specialist. You might need to do some scripting
to sum up charges, etc, though.
Good luck. Jon.C.
Sent from ProtonMail mobile
Original Message
On 28 Dec 2022, 15:57, Boaz Shaanan wrote:
> Boaz Shaanan, Ph.D.
> Dept. of Life Sciences
> Ben Gurion University
> Beer Sheva, Israel
> -- Forwarded message --
> From: בעז שאנן
> Date: Dec 28, 2022 17:13
> Subject: Re: [ccp4bb] Calculate charge on protein surface
> To: Rafael Marques
> Cc:
>
>> Hi
>> In ucsf-chimera you can "walk" with the cursor on the surface and it'll show
>> the actual porential value at each point in the command line. You have to
>> enable this option in the surface drawing panel. I've used this option quite
>> often. There may be a similar option in chimerax by now.
>> My 2p.
>> Cheers,
>> Boaz
>>
>> Boaz Shaanan, Ph.D.
>> Dept. of Life Sciences
>> Ben Gurion University
>> Beer Sheva, Israel
>>
>> On Dec 28, 2022 17:03, Rafael Marques wrote:
>>
>> Hello guys. I hope you are having a great break and still eating the
>> leftovers of your Xmas turkey.
>>
>> I wonder if there is any software that could provide me numbers regarding
>> the formal charge of different sides of my structure. Although I can clearly
>> see that one face of it is pretty red, I would like to know “how much” red
>> it is.
>>
>> Best wishes
>>
>> Rafael Marques da Silva
>>
>> PhD Student – Structural Biology
>>
>> University of Leicester
>>
>> Mestre em Física Biomolecular
>>
>> Universidade de São Paulo
>>
>> Bacharel em Ciências Biológicas
>>
>> Universidade Federal de São Carlos
>>
>> phone: +55 16 99766-0021
>>
>> "A sorte acompanha uma mente bem treinada"
>>
>>
>>
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>>
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