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Dear TIES developers,
I would like to setup some FEP simulations for a protein-peptide system where I mutate a residue of the peptide. This seems similar to TIES-PM (https://doi.org/10.1021/acs.jct…
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Hello.
I am trying to use this work to predict the PPB fractions. I am passing as input this file "eml_canonicals.csv". This is the input file: [eml_canonical.csv](https://github.com/Louchaofeng/IDL…
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Hello, I download the source code and extract the data set PDB file, run the problem occurred, how to solve it
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[USC Feedback]
see mabel document for info
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24th Sept 2024: chair: UCL, minute taker: ErasmusMC
Will be 8 a.m. UK/5 PM Sydney - [timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2024&month=9&day=24&hour=7&min=0&sec=0&…
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Hi all (@edwintse @TomkUCL) we need another **Nsp13 biophysical assay** for the compounds we're making. We know of fragment soaking at Diamond, though currently the throughput is quite low. We know of…
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https://en.wikipedia.org/wiki/Metformin
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This may not be very necessary for active learning, but it makes the data more meaningful, and accessible on its own. In a structured format, it can be read using scripts without needing to go to the …
nwagu updated
1 month ago
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We'd like to revise the ChEBI ontology quite
dramatically. The actual editing will be done on the
database but for a moment we are discussing the higher
level structure. I am attaching Excel file crea…
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Hi all,
I'm not sure whether this is the right way to ask a question, and this question is strictly speaking outside of the scope of the SIG as defined in the README, but I'm hoping that someone ca…