[gmx-users] Gromacs Simulation Question

[Zheng Ruan]

Hi,

You find find this paper relevant (
https://www.ncbi.nlm.nih.gov/pubmed/22034434).

Ruan

On Fri, Jan 6, 2017 at 5:14 PM, Academic Research <ac.research at icloud.com>
wrote:

> Hello everyone,
>
>
> I have computationally designed several synthetic proteins that are not
> found in nature.
>
>
> My lab has limited resources for wet lab work and so I would like to use
> gromacs to simulate these proteins in water and see weather they unfold or
> aggregate. I know the best way is to actually express and purify these
> proteins and observe them, but my idea is to use molecular simulation to
> screen through these designed proteins and priorities the ones that appear
> not to unfold nor aggregate.
>
>
> 1. From your experiences, does my idea sound so crazy that I should
> abandon it?
>
>
> 2. Does the Lysozyme in water tutorial from the Bevan Lab a good starting
> point?
>
>
> 3. Are there existing tutorials or papers that simulate protein unfolding
> or aggregation that I could use as a starting point?
>
>
> Much appreciated,
>
>
> AC Research
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