[gmx-users] query regarding type of MD for protein protein interaction

p t parulscholar at gmail.com
Tue Apr 2 08:04:34 CEST 2019

Hello All,
this is not a working problem in gromacs, but rather a starting problem i
am facing.
I have to study GPCR oligomerization and will do the simulation in a lipid
bilayer environment, and later also find kinetic rates through simulation.
I read a lot of papers, some suggest Replica exchange method for studying
the Pr-pr interaction and some metadynamics.
though some studies also suggest Coarse grained but i think it will not be
so beneficial as i need to predict kinetics later and lot of information
will be lost in coarse grained.
one of the criteria for selection is less time to be taken for these
I dont want to start the work and realize that other method could have been
better, a valuable input would be highly appreciated.
thank you

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