CHARMM Development Project
Posted By: talbers N-methyl amino acids - 06/14/15 08:31 PM
The question has come up at least once before here - but are there parameters for N-methylated aminoacids in peptides in CHARMM36?

Or should I work with the charges from the CT3 patch and hope that these are not too far off? If I do do that, how about CMAP parameters?

Thanks,
Thomas
Posted By: Kenno Re: N-methyl amino acids - 06/15/15 07:14 PM
My answer to this question is exactly the same as this one: we've done a full parametrization of the model compound N-methylalanine in a peptide/protein context, including CMAP. I won't post it here because the experimental validation and fine-tuning is still in progress (it got put on the backburner in favor of other projects), but if you send me a personal e-mail explaining what you want to use it for, I may share it with you.
Posted By: talbers Re: N-methyl amino acids - 06/15/15 08:27 PM
Hi Kenno,

just sent you email.
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