AMBER Archive (2008)

Subject: AMBER: Estimating dielectric constant

From: Marcelo Puiatti (marcelo.puiatti_at_gmail.com)
Date: Wed Apr 09 2008 - 09:42:40 CDT

Hello, everyone.

I've read some articles when use DFT calculations with continuum
models to take into account the properties of the active site of any
protein.
My questions are:
which is the correct value of the dielectric constant of the continuum?
Is there any way to estimate a dielectric constant inside the active
site of a protein from molecular dynamics simulations?

I'll appreciate if someone could give a piece of advice, or recommend
me any article on this subject.

Thanks in advance

Marcelo Puiatti

Departamento de Química Orgánica
Facultad de Ciencias Químicas
Universidad Nacional de Córdoba
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