From owner-chemistry /at\ccl.net Fri Jul 25 04:24:00 2014 From: "Demetra Dimetrodon dpfiz[*]hotmail.com" To: CCL Subject: CCL: Unsolved Problems Message-Id: <-50362-140725042040-21348-kBcj5DeJaf8KcqDlvBZjuQ*_*server.ccl.net> X-Original-From: "Demetra Dimetrodon" Date: Fri, 25 Jul 2014 04:20:38 -0400 Sent to CCL by: "Demetra Dimetrodon" [dpfiz^^hotmail.com] Totally true. For example, the LCAO approximation. What is the mechanism for spins flipping upon the formation of a covalent bond, for example in O_2 formation? > "Cina Foroutan-Nejad canyslopus^^^yahoo.co.uk" wrote: > > 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 > >
lveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;fo= > nt-size:10pt">
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.

=3D"">
: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-= > serif; font-style: normal; background-color: transparent;" class=3D"">Ciao,= >
style=3D"color: rgb(0, 0, 0); font-size: 13px; font-family: HelveticaNeue,= > 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-styl= > e: normal; background-color: transparent;" class=3D"">Cina
=3D"color: rgb(0, 0, 0); font-size: 13px; font-family: HelveticaNeue, 'Helv= > etica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: nor= > mal; background-color: transparent;" class=3D"">
<= > /div>
ticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; = > font-style: normal; background-color: transparent;" class=3D"">------------= > ---------------------------------------------------------------------
= >
eue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-= > style: normal; background-color: transparent;" class=3D"">Cina Foroutan-Nej= > ad, > PhD
HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-se= > rif; font-style: normal; background-color: transparent;" class=3D"">Nationa= > l Center for Biomolecular Research,
font-size: 13px; font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, = > Arial, 'Lucida Grande', sans-serif; font-style: normal; background-color: t= > ransparent;" class=3D"">Masaryk University, Brno,
rgb(0, 0, 0); font-size: 13px; font-family: HelveticaNeue, 'Helvetica Neue= > ', Helvetica, Arial, 'Lucida Grande', sans-serif; font-style: normal; backg= > round-color: transparent;" class=3D"">Czech Republic
kground-color: transparent;" class=3D"">https://muni.academia.edu/CinaForou= > tanNejad

<= > br>
=3D"font-family: > HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif= > ; font-size: 10pt;" class=3D"">
elvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 12pt= > ;" class=3D"">
e=3D"Arial" class=3D"" style=3D""> On Thursday, 24 July 2014, 23:44, Joe Le= > onard jleonard42 : gmail.com <owner-chemistry[A]ccl.net> wrote:
s=3D"" style=3D"">


style=3D"">
" style=3D"">
Hmm...  How about:
=3D"" style=3D"">
>- 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)

style=3D"">
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.
=3D"">
Joe
<= > div class=3D"" style=3D"">
=3D"">
On Jul 24, 2014, at 3:28 PM, Sebastian Koz= > uch seb.kozuch:gmail.com < emistry{=3D}ccl.net" target=3D"_blank" href=3D"mailto:owner-chemistry{=3D}c= > cl.net" class=3D"" style=3D"">owner-chemistry{=3D}ccl.net> wrote: iv>
">
Sent to CCL by: "Sebastian  Kozuch" [seb.k= > ozuch|a| ass=3D"" style=3D"">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 ( w" target=3D"_blank" href=3D"http://en.wikipedia.org/wiki/List_of_unsolved_= > problems" class=3D"" style=3D"">en.wikipedia.org/wiki/List_of_unsolved_prob= > lems), including chemistry.

yle=3D"">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,
=3D"" style=3D"">Sebastian
style=3D"">


=3D"" style=3D"">-=3D This is automatically added to each message by the ma= > iling script =3D-
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style=3D"">

le=3D"">
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rd;" class=3D"">--
How self-centered do you have t= > o be to tell yourself that someone else's rights aren't real, but= > yours are?


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> ---908983334-322261903-1406239871=:51892-- > >