[gmx-users] Regarding the Pi-Pi and pi-cation interaction
ramadavidgroup at gmail.com
Thu Oct 30 13:39:50 CET 2014
Thank you for suggestion.
I did the docking of peptide ligand and receptor and I found the
pi-pi and pi- cation interaction and hydrogen bond.
Now if I do the MD it is hard to claim the pi-pi and pi-cation
interaction through md.
If I do the md will it help me ? will the reviwer of journal put me in any
What is your suggestion.
I will be thankful for your suggestion
With best regards,
On Thu, Oct 30, 2014 at 5:40 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 10/30/14 7:54 AM, rama david wrote:
>> Dear Ivan,
>> Thank you. I also think what you are saying that is right.
>> I will also goes through the article. Thank you for article
>> I actually run the system with simple Gromos96 5316 FF and amber 03 ff. I
>> dont think it will
>> help me
> I honestly doubt most additive force fields will ever properly capture
> pi-pi or cation-pi interactions. Polarizable models are much more likely
> to do this, though it's not something I have looked into much.
> 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
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