[gmx-users] Appropriate Force Field for Dendrimer-Drug Systems

[Justin Lemkul]

On 3/3/15 6:49 AM, faride badalkhani wrote:
> Dear all,
>
> I am going to investigate the interaction between poly(amidoamine)
> dendrimers with different generations, cores, and surface groups (NH2,
> COOH, OH, etc) and some low soluble drugs such as curcumines and chalcones.
> So, I should perform a productive MD run on the dendrimer nanostructures
> and then dock drug into dendrimer and subsequently I should perform a
> productive MD on dendrimer-drug complexes. But, I couldn't find an
> appropriate FF for this purpose. What FF in GROMACS do you think can work
> for me?
>

Since you're going to have to parametrize everything from scratch, any of the 
force fields can "work" depending on how straightforward it will be for you to 
do this work.  The time investment here will be considerable and you will need 
solid target data for validating your new force field.

-Justin

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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

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