Author Topic: Proper functional to describe hydrogen bonds (in bio systems)  (Read 5228 times)

evgeniy

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Proper functional to describe hydrogen bonds (in bio systems)
« on: December 04, 2011, 04:12:58 PM »
Dear All,

I would very appreciate a hint at a DFT functional that can correctly (reasonably)
describe h-bonds and related interactions, especially in biomolecules (proteins).
I am interested mainly in correct structure (geometrical parameters) and correct
(relative) energies for different conformers (isomers).
Many Thanks!

Best,
Evgeniy

evgeniy

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Re: Proper functional to describe hydrogen bonds (in bio systems)
« Reply #1 on: December 04, 2011, 04:46:14 PM »
An important detail, besides H-bonds there are charges scattered over the system
to be considered...