CCL: Unsolved Problems

Functionals that address directly the defect associated with calculating the electron kinetic energy using non-interacting orbitals.


On Thu, Jul 24, 2014 at 5:38 PM, Rajarshi Guha guhar]=[ <owner-chemistry[]> wrote:
One more for the list - a statistical basis for structural similarity (something akin to BLAST e-values that is not dependent on a specific sample of structures)

On Thu, Jul 24, 2014 at 4:25 PM, Joe Leonard jleonard42 : <owner-chemistry|> wrote:
Hmm... ÂHow about:

- A (docking) scoring function that actually worked - was predictive, extensible and reproducible
- A force field that worked well for both large and small molecules (separately and in combination)

Are these on the level of string theory? ÂNo. ÂBut there's real, concrete problems facing industrial (and some academic) researchers that should be addressed. ÂThere are others, but this should get things started.


On Jul 24, 2014, at 3:28 PM, Sebastian Kozuch <owner-chemistry{}> wrote:

Sent to CCL by: "Sebastian ÂKozuch" [seb.kozuch|a|]
Dear CCL users,
Except for some bashing to a particular computational chemistry journal, in the last months we have been slow on controversial and/or philosophical questions (it feels like the double blind reviewing and the patriarchalization of conferences debates happened ages ago).
So here is a question. It draw my attention that there are lists of unsolved problems on several topics (, including chemistry.

What would be a List of Unsolved Problems in Theoretical and Computational Chemistry?

(Please dont say something obvious like solving the relativistic full CI of a protein.)


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