CCL: Unsolved Problems

 Sent to CCL by: Michel Petitjean [petitjean.chiral-*-gmail.com]
 The following problems may be considered as mathematical ones, but
 they could be of interest for the computational chemist.
 Chirality (any measure you like):
 * Find the maximally (possibly asymptotic) chiral distribution of
 points in R^3 (discrete or continuous; no graph, no labeling).
 * Find the maximally chiral tetrahedron (non labeled set of 4 points).
 Remark: before defining your own chirality measure, please check that
 it makes sense at least in the simplest situations (e.g.
 unidimensional finite sets)
 Geometric docking (no charge):
 * Define a scale independant index taking values in [0..1] measuring
 the degree of geometric docking
 * Once defined, find non trivial shapes realizing the maximum of the
 index, then the minimum of the index
 Remark: the bidimensional case is of interest, too.
 Michel Petitjean
 MTi, INSERM UMR-S 973, University Paris 7,
 35 rue Helene Brion, 75205 Paris Cedex 13, France.
 Phone: +331 5727 8434; Fax: +331 5727 8372
 E-mail: petitjean.chiral|gmail.com (preferred),
         michel.petitjean|univ-paris-diderot.fr
 http://petitjeanmichel.free.fr/itoweb.petitjean.html
 http://petitjeanmichel.free.fr/itoweb.petitjean.shape.html
 2014-07-24 22:25 GMT+02:00 Joe Leonard jleonard42 : gmail.com
 <owner-chemistry|ccl.net>:
 > Hmm...  How 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?  No.  But there's real, concrete
 problems facing industrial (and some academic) researchers that should be
 addressed.  There are others, but this should get things started.
 >
 > Joe
 >
 > On Jul 24, 2014, at 3:28 PM, Sebastian Kozuch seb.kozuch:gmail.com
 > <owner-chemistry{}ccl.net> wrote:
 >
 >
 > Sent to CCL by: "Sebastian  Kozuch" [seb.kozuch|a|gmail.com]
 > 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
 > (en.wikipedia.org/wiki/List_of_unsolved_problems), 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.)
 >
 > Best,
 > Sebastian
 >