I can say that the DNA-drug interactions are the least ones :)
2011/10/5, Carlos Simmerling <carlos.simmerling.gmail.com>:
> I guess it depends on the journals you read. I see many more protein-ligand
> studies than protein-materials.
>
> On Wed, Oct 5, 2011 at 3:50 PM, Yun Shi <yunshi09.gmail.com> wrote:
>
>> Hi all,
>>
>> Just out of curiosity, I feel like most people are doing MD simulations
>> with
>> proteins and materials, while relatively few are doing protein-ligand
>> complex. I wonder if this is because ligands (small organic molecules) are
>> generally difficult to parameterize, even with GAFF?
>>
>> Or is this because not too much information about the binding can be
>> obtained from a MD simulation that is usually in the timescale from dozens
>> to hundreds of nanoseconds?
>>
>> Thanks,
>> Yun
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Received on Wed Oct 05 2011 - 18:30:03 PDT
