Re: [AMBER] Cellulose simulation

From: Lachele Foley <>
Date: Mon, 8 May 2017 04:06:26 -0400

That's not a trivial question to answer. My knowledge is a couple years
old, but at the time, the overlap between experimental and theoretical
results was pretty small - that is, there were few experiments that
produced data that could also be simulated. So, it wasn't easy to tell how
good simulations were because there wasn't enough experimental data
available for comparison.

You will also need to think carefully about how you might perform the
simulation at all. Will you try to model the surface in a manner analogous
to a membrane simulation? If so, the parameters are sufficient, but you
need to see if the software can model covalent bonds that span a periodic
boundary, among other issues. And... if what I just said made no sense,
then you will also need to learn a lot about simulations first.

My best suggestion is that you contact Jodi Hadden and/or Michael Crowley.
See Google Scholar links below. They both know a lot about this subject.


On Sun, May 7, 2017 at 10:37 AM, luca maggi <> wrote:

> Hi everyone,
> I would like to run a simulation to study the adsorption of an aminoacid
> (valine) onto a cellulose surface.
> Does someone know if the Amber Forcefiled is suitable for this kind of
> system??
> I mean if it is able to reproduce reasonable properties of the cellulose
> surface in water???
> Thank you vaery Much
> Have a nice Day
> Luca
> _______________________________________________
> AMBER mailing list

:-) Lachele
Lachele Foley
Athens, GA USA
AMBER mailing list
Received on Mon May 08 2017 - 01:30:03 PDT
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