[AMBER] Covalent warhead reactivity using QM workflows

From: Debarati DasGupta via AMBER <amber.ambermd.org>
Date: Sat, 28 Mar 2026 18:10:30 +0000

Hi Amber developers,

Are there some resources to understand how best to use QM to probe and predict relative reactivity of covalent warheads- mainly to assess their electrophilicity index?

Just curious if some Amber experts have some publications/workflows/tutorials/git repos I can access to better understand what has been done in this field?


Thanks,

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Received on Sat Mar 28 2026 - 11:30:03 PDT
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