From owner-chemistry@ccl.net Thu Oct 13 10:09:01 2011
From: "Steve Williams willsd*|*APPSTATE.EDU" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: anharmonic vibrational frequencies and IR intensities
Message-Id: <-45625-111013100529-26398-yu44WBfbxtIDGY7A/XA3wA^server.ccl.net>
X-Original-From: Steve Williams <willsd]~[APPSTATE.EDU>
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Sent to CCL by: Steve Williams [willsd]^[APPSTATE.EDU]
I am interested in methods for ab initio computation of IR spectra and 
am curious about codes that can perform some or all of the steps below.  
I know about scale factors for frequencies and force constants to 
improve harmonic frequencies, and this is not what I'm interested in 
here.  I'd like to find out about what ab initio codes can:
1) Compute anharmonic frequencies for fundamental modes,
2) Compute anharmonic frequencies for overtones and combination bands,
3) Compute anharmonic IR intensities for fundamental modes,
and 4) Compute anharmonic IR intensities for overtones and combination 
bands.

I know the following: Gaussian and Qchem can do 1 and 2, but not the 
intensities in 3 and 4.
GAMESS-US and Cfour can do 1,2,3, and 4.
Molpro can do 1 and possibly 2, but I'm not sure about 3 or 4 (I don't 
use molpro and I did find in the online manual explict statements about 
overtones, combination bands, and IR intensities.)

I'd appreciate any information about any ab initio codes with 
capabilities in any of these areas.

Thanks,
Steve Williams


From owner-chemistry@ccl.net Thu Oct 13 13:01:01 2011
From: "Herbert Fruchtl herbert.fruchtl() st-andrews.ac.uk" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian: enforce symmetry
Message-Id: <-45626-111013125413-921-0QggVih4A0A3ONbozeSTCg|-|server.ccl.net>
X-Original-From: Herbert Fruchtl <herbert.fruchtl/a\st-andrews.ac.uk>
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Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[a]st-andrews.ac.uk]
How do I prevent a Gaussian DFT calculation from changing symmetry during a 
geometry optimisation?

I have a largish molecule that's not flat in the gas phase, but I would like to 
optimise it like this anyway, which would presumably give me a higher-order 
saddle point. I start completely flat (all z-coordinates 0). The output reports 
Cs symmetry. But after the first geometry step, I get:

Omega: Change in point group or standard orientation.

...and from then on it's C1.

The grid I'm using is ultrafine. I also tried to enforce planarity using 
ModDredundant (basically freezing all dihedrals at 0 or 180 degrees), but then 
the iterative enforcement of ModRedundant doesn't converge (which tends to 
happen if there are too many constraints).

Is there a way to prevent this behaviour?

Thanks in advance,

   Herbert
-- 
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532


From owner-chemistry@ccl.net Thu Oct 13 14:02:00 2011
From: "eurisco1|pochta.ru" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian: enforce symmetry
Message-Id: <-45627-111013134742-11203-CJaga5izG+EO1pUOXvtSPQ ~~ server.ccl.net>
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Sent to CCL by: [eurisco1!=!pochta.ru]
Dear Herbert Fruchtl,

I suggest to use in input special keyword
symm(PG=CS)

I hope it will be suitable.


Sincerely,
Ol Ga


-----Исходное сообщение----- 
> From: Herbert Fruchtl herbert.fruchtl() st-andrews.ac.uk
Sent: Thursday, October 13, 2011 8:54 PM
To: Ga, Ol 
Subject: CCL:G: Gaussian: enforce symmetry


Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[a]st-andrews.ac.uk]
How do I prevent a Gaussian DFT calculation from changing symmetry during a
geometry optimisation?

I have a largish molecule that's not flat in the gas phase, but I would like 
to
optimise it like this anyway, which would presumably give me a higher-order
saddle point. I start completely flat (all z-coordinates 0). The output 
reports
Cs symmetry. But after the first geometry step, I get:

Omega: Change in point group or standard orientation.

..and from then on it's C1.

The grid I'm using is ultrafine. I also tried to enforce planarity using
ModDredundant (basically freezing all dihedrals at 0 or 180 degrees), but 
then
the iterative enforcement of ModRedundant doesn't converge (which tends to
happen if there are too many constraints).

Is there a way to prevent this behaviour?

Thanks in advance,

   Herbert
-- 
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
--
The University of St Andrews is a charity registered in Scotland:
No SC013532http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Thu Oct 13 14:52:00 2011
From: "Cory Pye cpye _ ap.smu.ca" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian: enforce symmetry
Message-Id: <-45628-111013144521-23781-m6VWmdFjB/aCbWohtgqdOA : server.ccl.net>
X-Original-From: Cory Pye <cpye##ap.smu.ca>
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Date: Thu, 13 Oct 2011 15:52:41 -0300 (ADT)
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Sent to CCL by: Cory Pye [cpye,+,ap.smu.ca]
Herbert,

Construct a z-matrix for the molecule, then use opt=(z-matrix,XXX) where XXX
are any other options you need. By construction, your dihedrals should be fixed
at either 0 or 180.

-Cory

On Thu, 13 Oct 2011, Herbert Fruchtl herbert.fruchtl() st-andrews.ac.uk wrote:

>
> Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[a]st-andrews.ac.uk]
> How do I prevent a Gaussian DFT calculation from changing symmetry during a
> geometry optimisation?
>
> I have a largish molecule that's not flat in the gas phase, but I would like to
> optimise it like this anyway, which would presumably give me a higher-order
> saddle point. I start completely flat (all z-coordinates 0). The output reports
> Cs symmetry. But after the first geometry step, I get:
>
> Omega: Change in point group or standard orientation.
>
> ...and from then on it's C1.
>
> The grid I'm using is ultrafine. I also tried to enforce planarity using
> ModDredundant (basically freezing all dihedrals at 0 or 180 degrees), but then
> the iterative enforcement of ModRedundant doesn't converge (which tends to
> happen if there are too many constraints).
>
> Is there a way to prevent this behaviour?
>
> Thanks in advance,
>
>    Herbert
> --
> Herbert Fruchtl
> Senior Scientific Computing Officer
> School of Chemistry, School of Mathematics and Statistics
> University of St Andrews
> --
> The University of St Andrews is a charity registered in Scotland:
> No SC013532>
>

   *************    !  Dr. Cory C. Pye
 *****************  !  Associate Professor
***   **    **  **  !  Theoretical and Computational Chemistry
**   *  ****        !  Department of Chemistry, Saint Mary's University
**      *  *        !  923 Robie Street, Halifax, NS B3H 3C3
**      *  *        !  cpye=-=crux.stmarys.ca   http://apwww.stmarys.ca/~cpye
***     *  *    **  !  Ph: (902)-420-5654  FAX:(902)-496-8104
 *****************  !
   *************    !  Les Hartree-Focks (Apologies to Montreal Canadien Fans)


From owner-chemistry@ccl.net Thu Oct 13 15:27:00 2011
From: "Cory Pye cpye[a]ap.smu.ca" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL:G: AIMall energy of water dimer gives huge error with CP/ BSSE correction
Message-Id: <-45629-111013145052-30458-feCvI7T4IoOFkZxtkF8C7A!A!server.ccl.net>
X-Original-From: Cory Pye <cpye]*[ap.smu.ca>
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Date: Thu, 13 Oct 2011 15:58:14 -0300 (ADT)
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Sent to CCL by: Cory Pye [cpye ~~ ap.smu.ca]
Hello Laura (from down the street),
sounds like it might be a problem with dimension. When a BSSE calculation is
done using the counterpoise correction, the wavefunction of the monomer is
expanded to include the basis functions of the other monomer. So the effective
basis set size is different. The way Gaussian does this is to add the basis functions of the other monomer at the same geometry, but setting the nuclear charge to zero.
-Cory


On Tue, 11 Oct 2011, Laura Albrecht lauraalbrecht/./dal.ca wrote:

>
> Sent to CCL by: "Laura  Albrecht" [lauraalbrecht..dal.ca]
> Hello CCL subscribers.
>
>
> I am attempting calculation of water dimers at MP2/aug-cc-pVTZ level theory corrected for BSSE with the Boys and Bernardi counterpoise approach (implemented with the counterpoise=2 option in G09 vs A.02). After a single point calculation the formatted checkpoint file is analyzed using the AIMall programs. I use AimQB to write the .wfn file.
>
> The resulting total energies as given by AIMall are ~318 kcal/mol greater than the G09 EUPM2 final energies. If I neglect the CP correction in G09 calculation, the AIM calculated total energies are only ~0.01 kcal/mol greater than the (more accurate) G09 energies. AIM energies are taken from the .sumviz file, no modifications.
>
> Optimizing the geometry to include CP correction does not solve the issue, and neither does improving the basis set. The virial ratio is 2.00173 for single point and 2.000978 for optimized (no CP) and 2.001699 (with CP)
>
> Is there a known issue with AIMall calculations on G09/Counterpoise output? Is it possible that G09 writes the (formatted)checkpoint file in a different way when it applies CP correction, and thus the aimQB program is misprinting the .wfn file? Finally, is it even necessary to use the BSSE corrected .fchk file for the AIM calculation since the final wavefunction should be essentially the same, since CP correction on a SP calculation just yields an energy correction factor and does not change the dimer electron density topology (?).
>
> Any hints or literature direction would be immensely appreciated.
>
>
> Sincerely,
>
>
> Laura Albrecht
> Dalhousie University,
> Halifax, NS, Canada>
>

   *************    !  Dr. Cory C. Pye
 *****************  !  Associate Professor
***   **    **  **  !  Theoretical and Computational Chemistry
**   *  ****        !  Department of Chemistry, Saint Mary's University
**      *  *        !  923 Robie Street, Halifax, NS B3H 3C3
**      *  *        !  cpye{:}crux.stmarys.ca   http://apwww.stmarys.ca/~cpye
***     *  *    **  !  Ph: (902)-420-5654  FAX:(902)-496-8104
 *****************  !
   *************    !  Les Hartree-Focks (Apologies to Montreal Canadien Fans)


From owner-chemistry@ccl.net Thu Oct 13 16:02:00 2011
From: "eurisco1---pochta.ru" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL: Predicting the Electronic Spectrum of 1,3-butadiene
Message-Id: <-45630-111013143601-7216-F/SoSQF/3yivQlzTQSGa0Q(_)server.ccl.net>
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Sent to CCL by: [eurisco1(-)pochta.ru]
Dear Gustavo L.C. Moura,

>Is the 1,3-butadiene a known problematic molecule for spectroscopy?

Do you mean for experimental measurements? In general, if high precision and 
accuracy are required, any system can be considered such a difficult case.

>How can both my calculation and the best >theoretical estimate be so far 
>from experiment?

Yes, it happens. :-) Sometimes it is very difficult to catch correlation 
effects even if it is so-called "best theoretical estimate". Maybe you need 
to play a lot with active space and /or expand basis set. I would suggest to 
go beyond CASPT2 and apply MRCI (there are several proposed methods - not 
only SORCI and dft-mrci hybrid).

>How can DFT results be >so close to the experimental result?

Yes, it happens. :-) DFT is black box , TD-DFT is black box in black box. 
Maybe you need to check different functionals.


>So far, with the exception of the 1,3-butadiene molecule, all my SORCI 
>calculations are very close to the experimental

Really, it is difficult to say. There is a lot of uncertainty.

Sincerely,
Ol Ga



-----�������� ���������----- 
> From: Gustavo L.C. Moura gustavo.moura%%ufpe.br
Sent: Monday, October 10, 2011 10:55 PM
To: Ga, Ol 
Subject: CCL: Predicting the Electronic Spectrum of 1,3-butadiene


Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura!A!ufpe.br]
Dear CCL Readers,
As one step of a larger project, I have calculated the excitation energy for 
the first singlet excited state of 1,3-butadiene using the SORCI technique 
with the TZV(2D,2P)++ basis set. The result I got was 6.37eV (~195nm). In 
the article M. Schreiber, M. R. Silva-Junior, S. P. a Sauer, and W. Thiel, 
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3., 
The Journal of Chemical Physics, vol. 128, no. 13, p. 134110, Apr. 2008, it 
is quoted that the best theoretical estimate from ab initio calculation for 
this excitation is 6.18eV. Therefore, my calculated result is reasonably 
close to the best theoretical estimate. However, the experimental gas phase 
value for this transition is 217nm (~5.7eV), as can be seen from

http://www.atmosphere.mpg.de/spektrum_image3.php?subkat=Dienes&kat=Alkenes%2Cdienes%2Bradicals&file=CH2%3DCHCH%3DCH2_218-333K_lin.JPG

Therefore, both my result and the best ab initio estimate are not close to 
the experimental result. In the article M. R. Silva-Junior, M. Schreiber, S. 
P. a Sauer, and W. Thiel, Benchmarks for electronically excited states: 
time-dependent density functional theory and density functional theory based 
multireference configuration interaction., The Journal of Chemical Physics, 
vol. 129, no. 10, p. 104103, Sep. 2008, it is quoted a value of 5.74eV from 
B3LYP calculations for the first singlet excited state of 1,3-butadiene.

Is the 1,3-butadiene a known problematic molecule for spectroscopy? How can 
both my calculation and the best theoretical estimate be so far from 
experiment? How can DFT results be so close to the experimental result?
So far, with the exception of the 1,3-butadiene molecule, all my SORCI 
calculations are very close to the experimental ones.
Sincerely yours,
Gustavo L.C. Mourahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Thu Oct 13 16:37:00 2011
From: "Bradley Welch bwelch5()slu.edu" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian: enforce symmetry
Message-Id: <-45631-111013150337-16495-yAZ15DO9HVRTaDJO3ylpfg%%server.ccl.net>
X-Original-From: Bradley Welch <bwelch5~!~slu.edu>
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Sent to CCL by: Bradley Welch [bwelch5 _ slu.edu]
--90e6ba212459f6bfa904af32ca71
Content-Type: text/plain; charset=ISO-8859-1

I want to say use the Symm=Loose command.


Bradley Welch
Saint Louis University

On Thu, Oct 13, 2011 at 11:54 AM, Herbert Fruchtl herbert.fruchtl()
st-andrews.ac.uk <owner-chemistry{}ccl.net> wrote:

>
> Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[a]st-andrews.**ac.uk<http://st-andrews.ac.uk>
> ]
> How do I prevent a Gaussian DFT calculation from changing symmetry during a
> geometry optimisation?
>
> I have a largish molecule that's not flat in the gas phase, but I would
> like to optimise it like this anyway, which would presumably give me a
> higher-order saddle point. I start completely flat (all z-coordinates 0).
> The output reports Cs symmetry. But after the first geometry step, I get:
>
> Omega: Change in point group or standard orientation.
>
> ...and from then on it's C1.
>
> The grid I'm using is ultrafine. I also tried to enforce planarity using
> ModDredundant (basically freezing all dihedrals at 0 or 180 degrees), but
> then the iterative enforcement of ModRedundant doesn't converge (which tends
> to happen if there are too many constraints).
>
> Is there a way to prevent this behaviour?
>
> Thanks in advance,
>
>  Herbert
> --
> Herbert Fruchtl
> Senior Scientific Computing Officer
> School of Chemistry, School of Mathematics and Statistics
> University of St Andrews
> --
> The University of St Andrews is a charity registered in Scotland:
> No SC013532>     http://www.ccl.net/cgi-bin/**ccl/send_ccl_message<http://www.ccl.net/cgi-bin/ccl/send_ccl_message>     http://www.ccl.net/cgi-bin/**ccl/send_ccl_message<http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/**sub_unsub.shtml<http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/**
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>
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>
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>

--90e6ba212459f6bfa904af32ca71
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I want to say use the Symm=3DLoose command.=A0<div><br></div><div><br></div=
><div>Bradley Welch</div><div>Saint Louis University<br><br><div class=3D"g=
mail_quote">On Thu, Oct 13, 2011 at 11:54 AM, Herbert Fruchtl herbert.fruch=
tl() <a href=3D"http://st-andrews.ac.uk">st-andrews.ac.uk</a> <span dir=3D"=
ltr">&lt;<a href=3D"mailto:owner-chemistry{}ccl.net">owner-chemistry{}ccl.net=
</a>&gt;</span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex;"><br>
Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[a]<a href=3D"http://st-and=
rews.ac.uk" target=3D"_blank">st-andrews.<u></u>ac.uk</a>]<br>
How do I prevent a Gaussian DFT calculation from changing symmetry during a=
 geometry optimisation?<br>
<br>
I have a largish molecule that&#39;s not flat in the gas phase, but I would=
 like to optimise it like this anyway, which would presumably give me a hig=
her-order saddle point. I start completely flat (all z-coordinates 0). The =
output reports Cs symmetry. But after the first geometry step, I get:<br>

<br>
Omega: Change in point group or standard orientation.<br>
<br>
...and from then on it&#39;s C1.<br>
<br>
The grid I&#39;m using is ultrafine. I also tried to enforce planarity usin=
g ModDredundant (basically freezing all dihedrals at 0 or 180 degrees), but=
 then the iterative enforcement of ModRedundant doesn&#39;t converge (which=
 tends to happen if there are too many constraints).<br>

<br>
Is there a way to prevent this behaviour?<br>
<br>
Thanks in advance,<br>
<br>
 =A0Herbert<br>
-- <br>
Herbert Fruchtl<br>
Senior Scientific Computing Officer<br>
School of Chemistry, School of Mathematics and Statistics<br>
University of St Andrews<br>
--<br>
The University of St Andrews is a charity registered in Scotland:<br>
No SC013532<br>
<br>
<br>
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--90e6ba212459f6bfa904af32ca71--


From owner-chemistry@ccl.net Thu Oct 13 18:09:00 2011
From: "Johannes Hachmann jh~!~chemistry.harvard.edu" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian: enforce symmetry
Message-Id: <-45632-111013152951-902-sJYDay9mv51tSsD60s6f3Q-x-server.ccl.net>
X-Original-From: "Johannes Hachmann" <jh^chemistry.harvard.edu>
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Sent to CCL by: "Johannes Hachmann" [jh^-^chemistry.harvard.edu]
I think SYMM=FOLLOW should work. See

http://www.gaussian.com/g_tech/g_ur/k_symmetry.htm

Best 

Johannes 


-----------------------------------------------
Dr. Johannes Hachmann
Postdoctoral Fellow
	
Aspuru-Guzik Research Group
Harvard University
Department of Chemistry and Chemical Biology
12 Oxford St, Rm M104A
Cambridge, MA 02138
USA
eMail: jh|a|chemistry.harvard.edu 
-----------------------------------------------





> -----Original Message-----
> From: owner-chemistry+jh388==cornell.edu|a|ccl.net [mailto:owner-
> chemistry+jh388==cornell.edu|a|ccl.net] On Behalf Of Herbert Fruchtl
> herbert.fruchtl() st-andrews.ac.uk
> Sent: Thursday, October 13, 2011 12:55
> To: Hachmann, Johannes 
> Subject: CCL:G: Gaussian: enforce symmetry
> 
> 
> Sent to CCL by: Herbert Fruchtl [herbert.fruchtl[a]st-andrews.ac.uk]
> How do I prevent a Gaussian DFT calculation from changing symmetry
> during a
> geometry optimisation?
> 
> I have a largish molecule that's not flat in the gas phase, but I
> would like to
> optimise it like this anyway, which would presumably give me a
> higher-order
> saddle point. I start completely flat (all z-coordinates 0). The
> output reports
> Cs symmetry. But after the first geometry step, I get:
> 
> Omega: Change in point group or standard orientation.
> 
> ...and from then on it's C1.
> 
> The grid I'm using is ultrafine. I also tried to enforce planarity
> using
> ModDredundant (basically freezing all dihedrals at 0 or 180
> degrees), but then
> the iterative enforcement of ModRedundant doesn't converge (which
> tends to
> happen if there are too many constraints).
> 
> Is there a way to prevent this behaviour?
> 
> Thanks in advance,
> 
>    Herbert
> --
> Herbert Fruchtl
> Senior Scientific Computing Officer
> School of Chemistry, School of Mathematics and Statistics
> University of St Andrews
> --
> The University of St Andrews is a charity registered in Scotland:
> No SC013532
> 
> 
> 
> -= This is automatically added to each message by the mailing script
> =-
> To recover the email address of the author of the message, please
> change> Conferences:
> http://server.ccl.net/chemistry/announcements/conferences/

From owner-chemistry@ccl.net Thu Oct 13 18:44:00 2011
From: "Tudor Oprea toprea###salud.unm.edu" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: REMINDER - call for papers - ACS San Diego - CINF "Systems chemical biology and other "systems" approaches"
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** High Priority **

DEADLINE Oct 31, but please notify us if you plan to submit an abstract.
=20
=20
=20
Call for papers
Session title: Systems chemical biology and other "systems" approaches
in chemistry and biology research 243rd ACS National Meeting, San Diego,
California, March 25-29, 2012 CINF Division
=20
We are accepting submission of abstracts for consideration for an ACS
Division of Chemical Information (CINF) Symposium on systems-based
approaches in chemistry and biology research.
=20
A systems approach to science aims to study complex networks rather than
isolated entities.  This goal of this symposium is to review recent
developments in systems chemical biology, systems biology and systems
chemistry, and examine links between them.
=20
In systems biology large networks describing the regulation of entire
genomes, metabolic pathways and signal transduction pathways are
analyzed in their totality at different levels of biological
organization.  The development of cheminformatics tools that can
integrate chemical knowledge with this biological data has created an
interest in systems chemical biology.  Systems chemistry provides
another new research area moving beyond single molecular entities to
multi-component, multi-functional chemical systems to create new
functions from molecular components at different hierarchical levels or
via molecular networks with emergent properties.  The development of
these integrated systems-based approaches could improve our
understanding of complex chemical and biological networks in areas as
diverse as drug discovery and materials science.
=20
Presentations will be 25-30 minutes, including time for questions. The
deadline for submitting an abstract for consideration is October 17,
2011.=20
Abstracts may be submitted via: http://abstracts.acs.org.
=20
Please contact the co-organizers if you have any questions or to discuss
a paper.
=20
Thank you,
Tudor Oprea and Jan Kuras
=20
______________________
Tudor Oprea
Professor Biochemistry and Molecular Biology, UNM School of Medicine =
(toprea::salud.unm.edu)=20
Guest Professor, Systems Biology, DTU Center for Biological Sequence =
Analysis (tuop::cbs.dtu.dk)=20
and
______________________
Jan Kuras
Chemistry Central
236 Gray's Inn Road
London WC1X 8HB, UK
www.chemistrycentral.com=20
=20
=20
=20
=20
Tudor I. Oprea, MD PhD
Professor and Chief, Division of Biocomputing
Department of Biochemistry and Molecular Biology
MSC11 6145
University of New Mexico School of Medicine
Albuquerque, NM 87131, USA
=20
Division Website: http://hsc.unm.edu/som/biocomputing/=20
Vox: (505) 272-3694
Fax: (505) 272-0238
Email: toprea::salud.unm.edu
=20

Professor, Department of Systems Biology
Center for Biological Sequence Analysis
Technical University of Denmark
Email: tuop::cbs.dtu.dk=20
CBS Website: http://www.cbs.dtu.dk/index.shtml
=20
Company Website: http://www.sunsetmolecular.com=20
=20
Researcher ID link: http://www.researcherid.com/rid/A-5746-2011=20
=20
Address for Rapid Delivery Services:
Research Incubator Building--Suite 190
2703 Frontier NE
Albuquerque, NM 87131-0001

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<HTML><HEAD>
<META content=3D"text/html; charset=3Diso-8859-15" http-equiv=3DContent-Typ=
e>
<META name=3DGENERATOR content=3D"MSHTML 9.00.8112.16434"></HEAD>
<BODY style=3D"MARGIN: 4px 4px 1px; FONT: 10pt Verdana">
<DIV><STRONG>DEADLINE Oct 31, but please notify us if you plan to submit =
an abstract.</STRONG></DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>Call for papers<BR>Session title: Systems chemical biology and other =
"systems" approaches<BR>in chemistry and biology research 243rd ACS =
National Meeting, San Diego,<BR>California, March 25-29, 2012 CINF =
Division</DIV>
<DIV>&nbsp;</DIV>
<DIV>We are accepting submission of abstracts for consideration for an =
ACS<BR>Division of Chemical Information (CINF) Symposium on systems-based<B=
R>approaches in chemistry and biology research.</DIV>
<DIV>&nbsp;</DIV>
<DIV>A systems approach to science aims to study complex networks rather =
than<BR>isolated entities.&nbsp; This goal of this symposium is to review =
recent<BR>developments in systems chemical biology, systems biology and =
systems<BR>chemistry, and examine links between them.</DIV>
<DIV>&nbsp;</DIV>
<DIV>In systems biology large networks describing the regulation of =
entire<BR>genomes, metabolic pathways and signal transduction pathways =
are<BR>analyzed in their totality at different levels of biological<BR>orga=
nization.&nbsp; The development of cheminformatics tools that can<BR>integr=
ate chemical knowledge with this biological data has created an<BR>interest=
 in systems chemical biology.&nbsp; Systems chemistry provides<BR>another =
new research area moving beyond single molecular entities to<BR>multi-compo=
nent, multi-functional chemical systems to create new<BR>functions from =
molecular components at different hierarchical levels or<BR>via molecular =
networks with emergent properties.&nbsp; The development of<BR>these =
integrated systems-based approaches could improve our<BR>understanding of =
complex chemical and biological networks in areas as<BR>diverse as drug =
discovery and materials science.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Presentations will be 25-30 minutes, including time for questions. =
The<BR>deadline for submitting an abstract for consideration is October =
17,<BR>2011. <BR>Abstracts may be submitted via: <A href=3D"http://abstract=
s.acs.org">http://abstracts.acs.org</A>.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Please contact the co-organizers if you have any questions or to =
discuss<BR>a paper.</DIV>
<DIV>&nbsp;</DIV>
<DIV>Thank you,<BR></DIV>
<DIV>Tudor Oprea and Jan Kuras</DIV>
<DIV>&nbsp;</DIV>
<DIV>______________________<BR>Tudor Oprea</DIV>
<DIV>Professor Biochemistry and Molecular Biology, UNM School of Medicine =
(<A href=3D"mailto:toprea::salud.unm.edu">toprea::salud.unm.edu</A>) </DIV>
<DIV>Guest Professor, Systems Biology, DTU Center for Biological Sequence =
Analysis (<A href=3D"mailto:tuop::cbs.dtu.dk">tuop::cbs.dtu.dk</A>) =
<BR></DIV>
<DIV>and</DIV>
<DIV>______________________<BR>Jan Kuras<BR>Chemistry Central<BR>236 =
Gray's Inn Road<BR>London WC1X 8HB, UK<BR><A href=3D"http://www.chemistryce=
ntral.com">www.chemistrycentral.com</A> </DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;</DIV>
<DIV><FONT size=3D1 face=3DVerdana>Tudor I. Oprea, MD PhD<BR><EM>Professor =
and Chief, Division of Biocomputing<BR></EM>Department of Biochemistry and =
Molecular Biology<BR>MSC11 6145<BR>University of New Mexico School of =
Medicine<BR>Albuquerque, NM 87131, USA</FONT></DIV>
<DIV><FONT size=3D1 face=3DVerdana></FONT>&nbsp;</DIV>
<DIV><FONT size=3D1 face=3DVerdana><STRONG>Division Website:</STRONG> =
</FONT><A href=3D"http://hsc.unm.edu/som/biocomputing/"><FONT size=3D1 =
face=3DVerdana>http://hsc.unm.edu/som/biocomputing/</FONT></A><FONT =
size=3D1 face=3DVerdana> <BR>Vox: (505) 272-3694<BR>Fax: (505) 272-0238<BR>=
Email: </FONT><A href=3D"mailto:toprea::salud.unm.edu"><FONT size=3D1 =
face=3DVerdana>toprea::salud.unm.edu</FONT></A></DIV>
<DIV><FONT size=3D1 face=3DVerdana></FONT>&nbsp;</DIV>
<DIV><BR><FONT size=3D1 face=3DVerdana><EM>Professor, Department of =
Systems Biology<BR></EM>Center for Biological Sequence Analysis<BR>Technica=
l University of Denmark<BR>Email: </FONT><A href=3D"mailto:tuop::cbs.dtu.dk"=
><FONT size=3D1 face=3DVerdana>tuop::cbs.dtu.dk</FONT></A><FONT size=3D1 =
face=3DVerdana> <BR><STRONG>CBS Website:</STRONG> </FONT><A href=3D"http://=
www.cbs.dtu.dk/index.shtml"><FONT size=3D1 face=3DVerdana>http://www.cbs.dt=
u.dk/index.shtml</FONT></A></DIV>
<DIV><FONT size=3D1 face=3DVerdana></FONT>&nbsp;</DIV>
<DIV><FONT size=3D1 face=3DVerdana><STRONG>Company Website:</STRONG> =
</FONT><A href=3D"http://www.sunsetmolecular.com/"><FONT size=3D1 =
face=3DVerdana>http://www.sunsetmolecular.com</FONT></A><FONT size=3D1 =
face=3DVerdana> </FONT></DIV>
<DIV><FONT size=3D1 face=3DVerdana></FONT>&nbsp;</DIV>
<DIV><FONT size=3D1 face=3DVerdana><STRONG>Researcher ID link:</STRONG> =
</FONT><A href=3D"http://www.researcherid.com/rid/A-5746-2011"><FONT =
size=3D1 face=3DVerdana>http://www.researcherid.com/rid/A-5746-2011</FONT><=
/A><FONT size=3D1 face=3DVerdana> </FONT></DIV>
<DIV><FONT size=3D1 face=3DVerdana></FONT>&nbsp;</DIV>
<DIV><FONT size=3D1 face=3DVerdana><EM>Address for Rapid Delivery =
Services:<BR></EM>Research Incubator Building--Suite 190<BR>2703 Frontier =
NE<BR>Albuquerque, NM 87131-0001</FONT></DIV></BODY></HTML>

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