[gmx-users] Serine phosphorylation

[Simone Bolognini]

Thank you for your support, but I find the instructions on the website
extremely unclear to me. There are some commands to be run which are nor
gromacs neither bash commands that pretty puzzle me. However, I'd better be
more specific in explaining my problem: I have a protein whose pdb contains
a particular serine in which I am interested on. Now, for some reasons, I
need to change this serine (and only this one!) to a phosphorylated one and
run some MD production using AMBER-ILDN with this new configuration. What
should I do exactly? Can you provide me a sequence of steps which I should
follow in order to go from the starting pdb to the actual simulation?

As always, thank you very much for your help!
Simone

Il giorno ven 8 gen 2016 alle ore 13:30 Changrong Ge <changrong.ge at gmail.com>
ha scritto:

> http://selene.princeton.edu/FFPTM/
>
> On Fri, Jan 8, 2016 at 9:52 AM, Simone Bolognini <simo.bolognini at gmail.com
> >
> wrote:
>
> > Hi everyone,
> > I need to run some MD simulations with a protein where a particular
> serine
> > should be phosphorylated. Since in the original pdb the serine is
> actually
> > not, I guess I should modify something 'by hand'. I'm going to use
> > AMBER-ILDN ff. Can anyone of you tell me what should I do? My first guess
> > was to generate the topology and then directly substitute my serine with
> > the phosphorylated one (looking for the AMBER-ILDN parameters), but
> > sincerely I don't know if this is the correct way to proceed.
> >
> > Thanks a lot for your support!
> > Simone
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>
>
> --
>
> Changrong Ge, PhD
>
> Division of Medical Inflammation Research
> Department of Medical Biochemistry and Biophysics (MBB)
> Karolinska Institutet
> Scheeles väg 2, B2 Plan 4
> SE-171 77 Stockholm
> Sweden
> Tel:  +46-8-524 86337 ,   Mobile: +46-(0)76-2878 029
> Fax: +46-8-524 87750 ,  Email: changrong.ge at ki.se <changrong at dbb.su.se> or
> changrong.ge at gmail.com
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