[gmx-users] on md of protein-ligand

[Justin Lemkul]

On 4/19/16 8:10 AM, Brett wrote:
> Dear All,
>
>
> It seems the external servers preparing the ligand files (antechamber for example) not only optimize the coordinates of the ligands, but it changes the ligand from one place to another place, thus the ligand coordinates by the external server cannot occupy the ligand binding pocket in the original protein-ligand complex.
>
>
> I am looking forward to getting a reply from you on how to have the external server processed ligand find the ligand binding pocket in the protein-ligand complex for md.
>

Topology-generating servers aren't going to "find the ligand binding pocket" - 
your job is to make sure the original coordinates are preserved, as the previous 
message has instructed you on how to do.

-Justin

>
> Brett
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> At 2016-04-19 19:44:23, "suniba" <sun.iba2 at gmail.com> wrote:
>> After pdb2gmx, protein topology is prepared. You prepare the ligand topology from an external server or parametrize it. Then you prepare complex.gro and include the ligand topology manually in topol.top (topology generated by pdb2gmx). And for your second question, I used ATB today and realized that one should always use "original geometry" co-ordinates as 'optimized geometry' will/may cause clashes with protein etc.. So, avoid PRODRG server and use ATB and then download the co-ordinates and .itp of original geometry. Rest process is same as mentioned in tutorial.
>> Regards
>>
>> Sent from my iPhone
>>
>>> On 19-Apr-2016, at 4:58 pm, Brett <brettliu123 at 163.com> wrote:
>>>
>>> Dear All,
>>>
>>>
>>> I am learning the md of protein-ligand based on the Justin on-line tutorial. My first question is, for the topology files we need to produce the protein part and ligand part separately, and the input for pdb2gmx did not contain the ligand part. After I got the ligand files, I find the coordinate of the ligands was different from the ligand pdb in the protein-complex pdb (although the rmsd between the ligand topology and the ligand in the complex was 0). Then during md process how does GROMCS know where is the position of the ligand in the complex?
>>>
>>>
>>> Correspondingly, my second question is, suppose I have a protein dimer with 2 identical subunits, 1 subunit was a cAMP binding, and 1 was apo. Then during the md process how does GROMACS know which subunit binding with the cAMP and which subunit was apo?
>>>
>>>
>>> I am looking forward to getting a reply from you.
>>>
>>>
>>> Brett
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================