Dear Tommi,
You can try HBPLUS or contacts(in CCP4). They are something you
might like, for what you want to do. They are not specifically for water
at interface but you can filter the results with basic unix commands eg.
grep. NACCESS is another program that you may want to consider in the
pipeline since ASA for these water molecules at protein-protein interfaces
will go down. All these simple yet powerful programs are still available.
Hope that helps.
Best wishes,
Natesh
On Wed, 6 Nov 2024 at 21:13, Kajander, Tommi A <tommi.kajan...@helsinki.fi>
wrote:
> Dear all,
>
>
>
> Is there a something available to automatically analyse/identifiy/quantify
> bound (“bridging”) water molecules at protein-protein interfaces? Could
> not find anyting right away.
>
>
>
> Thanks in advance,
>
> Best,
>
>
>
> Tommi
>
>
>
>
>
>
>
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--
----------------------------------------------------------
"Live Simply and do Serious Things .. "
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"In Science truth always wins"
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Dr. Ramanathan Natesh
Associate Professor,
School of Biology and Center for High-Performance Computing (CHPC),
Founding and Current President of Cryo Electron Microscopy and 3
Dimensional Image Processing Society of India (CEM3DIPSI),
Indian Institute of Science Education and Research Thiruvananthapuram
(IISER-TVM),
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