Hi Alessio,
I evaluated host-guest binding thermodynamics with and without HMR and
found good agreement, i.e. within statistical error, for both free energy
and enthalpy.
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00405
Let me know if you have any questions,
--Niel
On Thu, May 5, 2016 at 12:36 AM, Alessio Atzori <alessioatzori25.gmail.com>
wrote:
> Dear Amber users,
>
> I’d like to set-up my explicitly solvated protein-ligand system using
> hydrogen mass repartitioning (HMR) in order to adopt a 4fs timestep. While
> this approach seems validated with protein/peptide systems I wasn’t able to
> find any examples regarding a protein-ligand systems cases in literature.
>
> Can anyone give me some opinions/validations on this approach for my
> system?
> Thank you in advance for your reply.
>
> Best Regards
>
> Alessio Atzori, PhD
> Postdoctoral Researcher at Department of Physics, University of Cagliari,
> Cittadella Universitaria S.P. Monserrato-Sestu Km 0.700
> 09042 MONSERRATO (CA), Italy
>
>
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Received on Thu May 05 2016 - 11:00:04 PDT
