From owner-chemistry $#at#$ ccl.net Thu Jul 24 19:59:00 2014 From: "Cina Foroutan-Nejad canyslopus^^^yahoo.co.uk" To: CCL Subject: CCL: Unsolved Problems Message-Id: <-50354-140724181119-10230-9ABQuv/af3w5XdvU09IQjw-.-server.ccl.net> X-Original-From: Cina Foroutan-Nejad Content-Type: multipart/alternative; boundary="-908983334-322261903-1406239871=:51892" Date: Thu, 24 Jul 2014 23:11:11 +0100 MIME-Version: 1.0 Sent to CCL by: Cina Foroutan-Nejad [canyslopus ~ yahoo.co.uk] ---908983334-322261903-1406239871=:51892 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable The biggest unsolved problem of computational chemistry is "chemical bond".= If one looks at the list of bond theories will realize how critical it is.= So many debates and finally nothing acceptable for all. This is in fact a = part of a deeper question: "is chemistry reducible to physics?". How to def= ine chemical concepts in the context of physics. Chemical bond, aromaticity= , alpha effect, etc. It looks so old-fashioned but I think it looks old-fas= hioned because people are tired of endless discussions.=0A=0ACiao,=0ACina= =0A=0A---------------------------------------------------------------------= ------------=0ACina Foroutan-Nejad, PhD=0ANational Center for Biomolecular = Research,=0AMasaryk University, Brno,=0ACzech Republic=0Ahttps://muni.acade= mia.edu/CinaForoutanNejad=0A=0A=0A=0AOn Thursday, 24 July 2014, 23:44, Joe = Leonard jleonard42 : gmail.com wrote:=0A =0A=0A= =0AHmm... =A0How about:=0A=0A- A (docking) scoring function that actually w= orked - was predictive, extensible and reproducible=0A- A force field that = worked well for both large and small molecules (separately and in combinati= on)=0A=0AAre these on the level of string theory? =A0No. =A0But there's rea= l, concrete problems facing industrial (and some academic) researchers that= should be addressed. =A0There are others, but this should get things start= ed.=0A=0AJoe=0A=0A=0AOn Jul 24, 2014, at 3:28 PM, Sebastian Kozuch seb.kozu= ch:gmail.com wrote:=0A=0A=0A>Sent to CCL by: = "Sebastian =A0Kozuch" [seb.kozuch|a|gmail.com]=0A>Dear CCL users,=0A>Except= for some bashing to a particular computational chemistry journal, in the l= ast months we have been slow on controversial and/or philosophical question= s (it feels like the double blind reviewing and the patriarchalization of c= onferences debates happened ages ago).=0A>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. =0A>=0A= >What would be a List of Unsolved Problems in Theoretical and Computational= Chemistry?=0A>=0A>(Please dont say something obvious like solving the rela= tivistic full CI of a protein.)=0A>=0A>Best,=0A>Sebastian=0A>=0A>=0A>=0A>-= =3D This is automatically added to each message by the mailing script =3D-= =0A>To recover the email address of the author of the message, please chang= e=0A>the strange characters on the top line to the {=3D} sign. You can also= =0A=0A>=0A>E-mail to = subscribers: CHEMISTRY{=3D}ccl.net or use:=0A>=A0=A0=A0=A0=A0http://www.ccl= .net/cgi-bin/ccl/send_ccl_message=0A>=0A>E-mail to administrators: CHEMISTR= Y-REQUEST{=3D}ccl.net or use=0A>=A0=A0=A0=A0=A0http://www.ccl.net/cgi-bin/c= cl/send_ccl_message=0A>=0A>=A0=A0=A0=A0=A0http://www.ccl.net/chemistry/sub_= unsub.shtml=0A>=0A= =0A>=0A=0A>Conferences: http://server.ccl.net= /chemistry/announcements/conferences/=0A>=0A>Search Messages: http://www.cc= l.net/chemistry/searchccl/index.shtml=0A>=0A>If your mail bounces > from CC= L with 5.7.1 error, check:=0A>=A0=A0=A0=A0=A0http://www.ccl.net/spammers.tx= t=0A>=0A=0A>=0A>= =0A>=0A=0A--=0AHow self-centered do you have to be to=A0tell yourself that = someone=A0else's rights aren't real, but yours are? ---908983334-322261903-1406239871=:51892 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
The biggest unsolved problem of co= mputational chemistry is "chemical bond". If one looks at the list of bond = theories will realize how critical it is. So many debates and finally nothi= ng acceptable for all. This is in fact a part of a deeper question: "is che= mistry reducible to physics?". How to define chemical concepts in the conte= xt of physics. Chemical bond, aromaticity, alpha effect, etc. It looks so o= ld-fashioned but I think it looks old-fashioned because people are tired of= endless discussions.

Ciao,=
Cina

<= /div>
------------= ---------------------------------------------------------------------
=
Cina Foroutan-Nej= ad, PhD
Nationa= l Center for Biomolecular Research,
Masaryk University, Brno,
Czech Republic
https://muni.academia.edu/CinaForou= tanNejad

<= br>
On Thursday, 24 July 2014, 23:44, Joe Le= onard jleonard42 : gmail.com <owner-chemistry[A]ccl.net> wrote:


Hmm...  How about:

- A (docking) scoring function that actually worked - was predictive, exte= nsible and reproducible
- A force field tha= t worked well for both large and small molecules (separately and in combina= tion)

Are these on the level of stri= ng theory?  No.  But there's real, concrete problems facing indus= trial (and some academic) researchers that should be addressed.  There= are others, but this should get things started.

Joe
<= div class=3D"" style=3D"">
On Jul 24, 2014, at 3:28 PM, Sebastian Koz= uch seb.kozuch:gmail.com <owner-chemistry{=3D}ccl.net> wrote:

Sent to CCL by: "Sebastian  Kozuch" [seb.k= ozuch|a|gmail.com]
Dear CCL users,
Except for some bashing to a particular co= mputational chemistry journal, in the last months we have been slow on cont= roversial and/or philosophical questions (it feels like the double blind re= viewing and the patriarchalization of conferences debates happened ages ago= ).
So here is a question. It draw my attention tha= t there are lists of unsolved problems on several topics (en.wikipedia.org/wiki/List_of_unsolved_prob= lems), including chemistry.

What would be a List of Unsolved Problems in Theoretical and Compu= tational Chemistry?

(Ple= ase dont say something obvious like solving the relativistic full CI of a p= rotein.)

Best,
Sebastian



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