[gmx-users] Protein Ligand Interaction or Docking using Gromacs

[ms]

On 4/23/14 10:11 AM, Kalyan Reddy wrote:
> Neha:
>
> GROMACS is not a tool for doing docking studies. You can perform docking
> using Autodock/ GLIDE/ HADDOCK etc.
Well, in my group we actually do use Gromacs to predict ligand binding 
poses, so technically this is not entirely true. But yes, we start from 
the educated guesses of docking programs. :)

>
> After performing docking, with the best docked pose, you can go for
> molecular dynamics simulations, where you can study protein-ligand
> interactions.
>
>
> All the Best.
>
>
> On Wed, Apr 23, 2014 at 1:25 PM, neha_bharty <nehabharty123 at gmail.com>wrote:
>
>> Hello
>>
>> I want to find the protein ligand interaction using gromacs.
>> Is it possible to perform protein-ligand docking with the help of gromacs
>> or
>> I have to dock the protein and ligand with some tools like autodock and
>> then
>> only I can view its interaction using gromacs??
>>
>> Is there any tutorial to perform Protein - ligand interaction or docking
>> using gromacs??
>>
>> which force field or time steps are require for this study?
>>
>> Thanks.
>>
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>
>