Dear all,
I am looking for suggestion to construct amino-acid side chain analogues
in Amber. I found a number of papers describing the charge adjustment (
adding hydrogen to Cb whose charge is same as the other hydrogen attached
to Cb, and then adjusting the charge of Cb to ensure net integral charge).
I am curious if such parameters are already available somewhere or if there
is any quick way to do it in tleap/parmed.
Our plan is to compute the affinity of certain compounds towards amino-acid
side chains.
Best Regards
Mish
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Received on Mon Jan 28 2019 - 09:30:02 PST
