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Could you please confirm if the binding version can be used to predict the affinity between protein-small molecule complexes?
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Background to Meeting on May 24th 2016 (#386).
**Question**: Based on what is known of metabolic clearance _in vitro_ and _in vivo_, can we say there is a correlation between the two (meaning we can…
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## Summary:
Message passing and feature aggregation are effective techniques for improving the quality of topic clusters in a graph-based topic modeling system. Message passing involves propagating …
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Hello,
I have been testing the `LangevinMiddleIntegrator` functionality in Sire by trying to run 4 fs simulations with HMR but I have been running into numerical instabilities both on CPU and CUDA …
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Added by johnraekwon empty about 9 years ago. Updated over 7 years ago.
This bug was first posted on the BioSQL-l, and it was requested that I post it here.
The problem is that the InterPro IDs …
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Here we will accept molecule design suggestions from the public (provided a score below -5.2 kcal/mol) to see if any improved Vina binding scores can be found at the C-terminus-B pocket.
A three-p…
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Here's the first round of molecules that @cstein and I found with genetic algorithms. They are roughly on order of preference based on the number of protein-ligand interactions in common with the fra…
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When a `CustomRMSDForce` is defined for a set of atoms, is this atom set prevented from being placed in different periodic images by `MonteCarloBarostat`?
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Notes from Chloe's emails:
* Email on Aug 19, 2022:
- For our positive controls, ideally we’d like to establish a reference ORF paired with two mutants, one showing strong shifts and one sub…