*From*: Michel Petitjean <petitjean.chiral,gmail.com>*Subject*: CCL: Unsolved Problems*Date*: Fri, 25 Jul 2014 09:40:05 +0200

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 >