which GB model and radii set?
you may want to look at these:
Evaluation of Salt Bridge Structure and Energetics in Peptides Using
Explicit, Implicit, and Hybrid Solvation Models
Asim Okur, Lauren Wickstrom, and Carlos Simmerling
Journal of Chemical Theory and Computation 2008 4 (3), 488-498
DOI: 10.1021/ct7002308
Investigation of Salt Bridge Stability in a Generalized Born Solvent Model
Raphaël Geney, Melinda Layten, Roberto Gomperts, Viktor Hornak, and Carlos
Simmerling
Journal of Chemical Theory and Computation 2006 2 (1), 115-127
DOI: 10.1021/ct050183l
On Wed, Jan 6, 2021 at 9:29 AM Tarsis <tarsis.ferreira.gmail.com> wrote:
> Dear amber community,
>
> I have calculated the GB pairwise decomposition for an ARG/ASP pair and got
> an average of ~-15kcal/mol.
>
> Upon searching the literature, I found that salt bridges residues show an
> average of -6 with a max of -10 kcal/mol. Has anyone encountered such a
> strong binding affinity amongst salt bridges?
>
> Thanks
>
> tarsis
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Received on Wed Jan 06 2021 - 07:00:03 PST
