[gmx-users] Amino Acids
jalemkul at vt.edu
Thu Nov 2 12:09:11 CET 2017
On 11/2/17 7:07 AM, rose rahmani wrote:
> Yes,sir ;)
> Termini?! nothing is mentioned about it!
"The AAs considered in the simulations are endowed with the acetyl group
at the N-terminus and N-methylamide group at the C-terminus. These caps
eliminate the terminal charges and mimic the presence of a peptide chain
in which the AA exists in the unionized form (see, e.g., Refs. 15 and 46)."
> Sent from my iPhone
>> On Nov 1, 2017, at 11:39, Mark Abraham <mark.j.abraham at gmail.com> wrote:
>> Please try to keep to one email per question :-) Did you read the paper to
>> learn what termini they used?
>>> On Wed, 1 Nov 2017 07:34 rose rahmani <rose.rhmn93 at gmail.com> wrote:
>>> If standalone amino acids are zwitterionic and inappropriate for AMBER and
>>> GROMACS ,what do you think about this article?!
>>> Interactions of aqueous amino acids and proteins with the (110) surface of
>>> ZnS in molecular dynamics simulations
>>> *Article* in The Journal of Chemical Physics 140(9):095101 · March 2014
>>> DOI: 10.1063/1.4866763 · Source:PubMed
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
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