From chemistry-request@ccl.net Wed Apr 21 22:39:49 2004
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Date: Wed, 21 Apr 2004 23:40:47 -0400 (EDT)
From: Ohyun Kwon <ok16!at!mail.gatech.edu>
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Reply-To: Tommy Ohyun Kwon <ohyun.kwon!at!chemistry.gatech.edu>
To: <chemistry!at!ccl.net>
Subject: predicting crystal structure packing pattern
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Dear CCLers'
I am interested in predicting packing patterns of organic
crystals such as benzene and organic conugated oligomers.
I would greatly appreciate it if anyone would kindly tell me
any informantion, experience, or any program for this purpose.
have a great day!

Yours,

Tommy Ohyun Kwon, Ph.D
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta Georgia, 30332
Email: ohyun.kwon!at!chemistry.gatech.edu



From chemistry-request@ccl.net Thu Apr 22 02:44:48 2004
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Date: Wed, 21 Apr 2004 20:47:26 +0200
Subject: Re: CCL: CO Charge distribution
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From: Marcel Swart <m.swart<<at>>few.vu.nl>
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I would also like to contribute a little to this discussion, as CO is a
molecule I have studied in the past with my Multipole Derived Charge=20
analysis
derived from an atomic multipole expansion (J.Comput.Chem. 22 (2001)=20
79-88).
The MDC analysis represents by construction the atomic multipoles that,=20=

in turn,
result directly from the charge density; e.g. an accurate description=20
of the
electrostatic potential is obtained (for more details see the paper).

The point now is that the atomic multipoles are reconstructed up to a=20
certain
level, e.g. the MDC-d charges represent the multipoles up to the dipole=20=

and
the MDC-q charges up to quadrupole (note: the atomic AND molecular=20
multipoles
are reproduced). Sometimes (due to symmetry) it is impossible to=20
reproduce
the multipoles due to symmetry (best example is H2, where any charge=20
analysis
will give a charge of zero), which can be resolved by adding a third=20
(dummy)
point, for instance in the bond-midway point.

So far the theory, now the practicalities: using Becke-Perdew in a TZ2P=20=

basis
with the ADF program, you get of course a reasonable dipole moment=20
(0.18D),
which is represented by the MDC-d charges (+0.04 on O, -0.04 on C); on=20=

the
other hand, by adding the third (XX) charge in the bond-midway point,=20
one
reconstructs both the dipole and quadrupole moment and finds charges of
-0.85 (O), -0.54 (C) and +1.39 (XX). (note: represented dipole -0.07=20
a.u.;
represented quadrupole (zz) -1.52 a.u.; exp. values -0.04 and -1.86=20
a.u.;
the MDC-d charges give a value for quad.zz of only -0.03 !)

In summary, the MDC analysis gives the correct positive O and negative=20=

C (MDC-d),
on the other hand is consistent with sophisticated techniques like AIM=20=

that
indicate a larger negative basin around O (as apparent from the MDC-q=20
charges).

On Wednesday, Apr 21, 2004, at 16:26 Europe/Amsterdam, Errol Lewars=20
wrote:

> Reproducing the dipole moment of carbon monoxide is a known problem in
> computational chemistry. See e.g. C. J. Cramer, Essentials of
> Computational Chemistry, pp. 268-269. The experimental moment is 0.11 =
D
> (with C negative, apparently, from molecular beam resonance
> measurements). An accurate calculation used the DFT B3LYP functional=20=

> and
> a big basis set (A. J. Cohen and Y. Tantirungrotechai, Chem Phys Lett,
> 1999, 299, 465).

On Wednesday, Apr 21, 2004, at 16:41 Europe/Amsterdam, Jamie Platts=20
wrote:

>   It's not just Mulliken charges! Any charge partitioning scheme will
> give a positive C and negative O (except obviously for those=20
> constrained
> to reproduce the dipole such as Merz-Kollman or CHELPG). Thus =
Atoms-in-
> Molecules, Natural Population Analysis, Lowdin decomp, etc all agree =
on
> the sign, if not the size, of the atomic charges.
>
>   Bader gives a nice explanation of this apparent anomaly in his book
> "Atoms in Molecules: A Quantum Theory". Essentially, the C and O=20
> electron
> densities are polarised within their own basins by the charge transfer
> from C to O, leading to two contributions (inter- and intra-atomic) to=20=

> the
> total dipole moment. CO is a notable case as these are of almost equal
> magnitude but opposite sign.
>

=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96
dr. Marcel Swart

Organische en Anorganische Chemie (until May 1, 2004)
Theoretische Chemie (after May 1, 2004)

Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

E   m.swart<<at>>few.vu.nl
W  http://theochem.chem.rug.nl/~swart
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96


--Apple-Mail-2--960652203
Content-Transfer-Encoding: quoted-printable
Content-Type: text/enriched;
	charset=WINDOWS-1252

I would also like to contribute a little to this discussion, as CO is a

molecule I have studied in the past with my Multipole Derived Charge
analysis

derived from an atomic multipole expansion (J.Comput.Chem. 22 (2001)
79-88).

The MDC analysis represents <italic>by construction</italic> the
atomic multipoles that, in turn,

result directly from the charge density; e.g. an accurate description
of the

electrostatic potential is obtained (for more details see the paper).


The point now is that the atomic multipoles are reconstructed up to a
certain

level, e.g. the MDC-d charges represent the multipoles up to the
dipole and

the MDC-q charges up to quadrupole (note: the atomic AND molecular
multipoles

are reproduced). Sometimes (due to symmetry) it is impossible to
reproduce

the multipoles due to symmetry (best example is H2, where any charge
analysis

will give a charge of zero), which can be resolved by adding a third
(dummy)

point, for instance in the bond-midway point.


So far the theory, now the practicalities: using Becke-Perdew in a
TZ2P basis

with the ADF program, you get of course a reasonable dipole moment
(0.18D),

which is represented by the MDC-d charges (+0.04 on O, -0.04 on C); on
the

other hand, by adding the third (XX) charge in the bond-midway point,
one

reconstructs both the dipole and quadrupole moment and finds charges of

-0.85 (O), -0.54 (C) and +1.39 (XX). (note: represented dipole -0.07
a.u.;

represented quadrupole (zz) -1.52 a.u.; exp. values -0.04 and -1.86
a.u.;

the MDC-d charges give a value for quad.zz of only -0.03 !)


In summary, the MDC analysis gives the correct positive O and negative
C (MDC-d),

on the other hand is consistent with sophisticated techniques like AIM
that

indicate a larger negative basin around O (as apparent from the MDC-q
charges).


On Wednesday, Apr 21, 2004, at 16:26 Europe/Amsterdam, Errol Lewars
wrote:


<excerpt>Reproducing the dipole moment of carbon monoxide is a known
problem in

computational chemistry. See e.g. C. J. Cramer, Essentials of

Computational Chemistry, pp. 268-269. The experimental moment is 0.11 D

(with C negative, apparently, from molecular beam resonance

measurements). An accurate calculation used the DFT B3LYP functional
and

a big basis set (A. J. Cohen and Y. Tantirungrotechai, Chem Phys Lett,

1999, 299, 465).

</excerpt>

On Wednesday, Apr 21, 2004, at 16:41 Europe/Amsterdam, Jamie Platts
wrote:


<excerpt>  It's not just Mulliken charges! Any charge partitioning
scheme will

give a positive C and negative O (except obviously for those
constrained

to reproduce the dipole such as Merz-Kollman or CHELPG). Thus Atoms-in-

Molecules, Natural Population Analysis, Lowdin decomp, etc all agree on

the sign, if not the size, of the atomic charges.


  Bader gives a nice explanation of this apparent anomaly in his book

"Atoms in Molecules: A Quantum Theory". Essentially, the C and O
electron

densities are polarised within their own basins by the charge transfer

> from C to O, leading to two contributions (inter- and intra-atomic) to
the

total dipole moment. CO is a notable case as these are of almost equal

magnitude but opposite sign.


</excerpt>

=
<fontfamily><param>Helvetica</param>=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96

<bold>dr. Marcel Swart

</bold>

Organische en Anorganische Chemie (<italic>until May 1, 2004</italic>)

Theoretische Chemie (<italic>after May 1, 2004</italic>)


Vrije Universiteit Amsterdam

Faculteit der Exacte Wetenschappen


De Boelelaan 1083

1081 HV Amsterdam

The Netherlands


E   m.swart<<at>>few.vu.nl

W  http://theochem.chem.rug.nl/~swart

=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=
=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96=96

</fontfamily>


--Apple-Mail-2--960652203--



From chemistry-request@ccl.net Thu Apr 22 00:21:26 2004
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Date: Thu, 22 Apr 2004 14:19:16 +0900 (JST)
Message-Id: <20040422.141916.468716365.Masakatsu Ito=at=ccg.flab.fujitsu.co.jp>
To: chemistry=at=ccl.net
Cc: m-ito=at=jp.fujitsu.com
Subject: Jarzynski's equality for free energy
From: Masakatsu Ito <m-ito=at=jp.fujitsu.com>
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Hi CCLers,

I am looking for reviews and articles about the free energy
calculation of biomolecules. I have been impressed by Jarzynski's
equality (Phys.Rev.Lett. 78, 2690 (1997)) which enables one to
estimate free energy difference from an ensemble of short MD
simulations. This implies that the estimation can be drastically
accelerated by distributed computing.  But those MD simulations should
start from equilibrium, and I am wondering how such initial conditions
can be prepared for biomolecules. Because it is notoriously difficult
to get an equilibrium ensemble of biomolecular structures.

Thus I am very interested in the application of Jarzynski's equality
to biomolecular processes. Could someone please give me some advice or
point me to articles?

Thanks in advance for any help.  
Kind Regards,

Masakatsu Ito , Ph.D

Nanotechnology Research Center
FUJITSU LABORATORIES LTD.
10-1 Morinosato-Wakamiya, Atsugi 243-0197 Japan
Phone : +81-46-250-8234  Fax : +81-46-250-8844
E-mail m-ito=at=jp.fujitsu.com


From chemistry-request@ccl.net Thu Apr 22 16:05:34 2004
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From: Glenn Butterfoss <glenn_butterfoss(at)med.unc.edu>
To: <chemistry(at)ccl.net>
Message-ID: <309710306fc3.306fc3309710(at)med.unc.edu>
Date: Thu, 22 Apr 2004 17:06:27 -0400
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Subject: CCL:open-pharma?
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Hi all,

     The growth of the open-source model of software development has
been (to me) quite astonishing.  Recently, it seems the open source
model has evolved to live in new habitats, such as  the efforts of
groklaw.net to evaluate intellectual property claims in the Linux
software and wikipedia.com as a  general  human knowledge base.  I am
wondering if (any) CCLers' would consider the idea of  open-source
pharmaceutical development , for the computer-based identification of
lead compounds, to be appropriate and/or feasible with current
technology. Drugdesign.org has been mentioned on CCL, but this is more
of a listing of available software ... I have in mind community based
project integrating software development, database construction and
error checking, target identification and therapeutic refinement.  This
would, in a sense, be  meta -open-source software development ...an
effort to optimize both the programs themselves, methods for using and
combining them, and organization of results. (As far as I know, this has
yet to be tried.) 
      Open-pharma  would likely entail an attempt to merge efforts
diverse as, systems biology, tabulation of experimental kinetic and
binding constants, docking, and molecular design.  I do not have a very
clear model of an optimal implementation for this sort of thing but I
think that it could be quite productive because: 1) the general
population could more easily see the  big picture  and the talents and
insights of a broader set of people could be  crossed  with a broader
set of problems, 2) databases which are central to many programs and
projects will be more carefully vetted, and 3) potential treatments for
rare and  less-profitable  indications may be identified more quickly.
     Of coarse, even if this system proved somewhat efficient, it would
only get leads up to the wet lab stage but I hope a computationally
promising compound could be effectively and fairly licensed to
interested groups for experimental testing ... OneWorld  (
oneworldhealth .org ) has already established itself as a nonprofit
pharma company, primarily focused on conducting clinical trials (I think).

I would be grateful for any comments.
Thank you,

Glenn Butterfoss




From chemistry-request@ccl.net Thu Apr 22 12:47:59 2004
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From: "will" <ewlowe(at)helios.acomp.usf.edu>
To: <chemistry(at)ccl.net>
Subject: autodock3 question
Date: Thu, 22 Apr 2004 13:48:45 -0400
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Thanks to Garrett Morris for sending me the makefiles for autodock and
autogrid for cygwin.  Everything has been working fine until now:
 
./autodock3 -p ubiquitin.dpf -l ubiquitin.dlg
 
./autodock3:  I'm sorry; I can't find or open ""
 
 
 
I've had this come up before but with a file name, and simply moved the
missing file into the autodock folder.  But, I have no idea what to do
with this.  Any help would be greatly appreciated.  Thank you for your
time.  
 
Will
University of South Florida 
ewlowe(at)helios.acomp.usf.edu

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@page Section1
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div.Section1
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<style>
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<![endif]--><!--[if gte mso 9]><xml>
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<body lang=3DEN-US link=3Dblue vlink=3Dpurple =
style=3D'tab-interval:.5in'>

<div class=3DSection1>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Thanks to Garrett Morris for sending me the <span
class=3DSpellE>makefiles</span> for <span class=3DSpellE>autodock</span> =
and <span
class=3DSpellE>autogrid</span> for <span =
class=3DSpellE>cygwin</span>.<span
style=3D'mso-spacerun:yes'>&nbsp; </span>Everything has been working =
fine until now:<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><span class=3DGramE><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>./</span></font></span><font=
 size=3D2
face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial'>autodock3 &#8211;p <span
class=3DSpellE>ubiquitin.dpf</span> &#8211;l <span =
class=3DSpellE>ubiquitin.dlg</span><o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><span class=3DGramE><font size=3D2 =
face=3DArial><span
style=3D'font-size:10.0pt;font-family:Arial'>./</span></font></span><font=
 size=3D2
face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial'>autodock3:<span
style=3D'mso-spacerun:yes'>&nbsp; </span>I&#8217;m sorry; I can&#8217;t =
find or open &#8220;&#8221;<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>I&#8217;ve had this come up before but with a file =
<span
class=3DGramE>name,</span> and simply moved the missing file into the =
<span
class=3DSpellE>autodock</span> folder.<span =
style=3D'mso-spacerun:yes'>&nbsp; </span>But,
I have no idea what to do with this.<span =
style=3D'mso-spacerun:yes'>&nbsp; </span>Any
help would be greatly appreciated.<span =
style=3D'mso-spacerun:yes'>&nbsp; </span>Thank
you for your time.<span style=3D'mso-spacerun:yes'>&nbsp; =
</span><o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'><o:p>&nbsp;</o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>Will<o:p></o:p></span></font></p>

<p class=3DMsoNormal><st1:place><st1:City><font size=3D2 =
face=3DArial><span
  style=3D'font-size:10.0pt;font-family:Arial'>University of =
South</span></font></st1:City><font
 size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial'> =
</span></font><st1:State><font
  size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial'>Florida</span></font></st1:S=
tate></st1:place><font
size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;font-family:Arial'> =
<o:p></o:p></span></font></p>

<p class=3DMsoNormal><font size=3D2 face=3DArial><span =
style=3D'font-size:10.0pt;
font-family:Arial'>ewlowe(at)helios.acomp.usf.edu<o:p></o:p></span></font></=
p>

</div>

</body>

</html>

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From chemistry-request@ccl.net Thu Apr 22 10:44:46 2004
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In-Reply-To: <20040422.141916.468716365.Masakatsu Ito.-at-.ccg.flab.fujitsu.co.jp>
References: <20040422.141916.468716365.Masakatsu Ito.-at-.ccg.flab.fujitsu.co.jp>
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Cc: Masakatsu Ito <m-ito.-at-.jp.fujitsu.com>
From: Hans Martin Senn <senn.-at-.mpi-muelheim.mpg.de>
Subject: Re: CCL:Jarzynski's equality for free energy
Date: Thu, 22 Apr 2004 17:45:54 +0200
To: CCL <chemistry.-at-.ccl.net>
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Dear Masakatsu

This is a somewhat unstructered list of papers dealing with Jarzynski's  
equality. There are several articles dealing with its application to  
biomolecular systems.


[1]	G. E. Crooks,  Nonequilibrium Measurements of Free Energy  
Differences for Microscopically Reversible Markovian Systems , J. Stat.  
Phys. 1998, 90, 1481 1487.
[2]	G. E. Crooks,  Entropy production fluctuation theorem and the  
nonequilibrium work relation for free energy differences , Phys. Rev. E  
1999, 60, 2721 2726.
[3]	G. E. Crooks,  Path-ensemble averages in systems driven far from  
equilibrium , Phys. Rev. E 2000, 61, 2361 2366.
[4]	D. A. Hendrix, C. Jarzynski,  A  fast-growth  method of computing  
free energy differences , J. Chem. Phys 2001, 114, 5974 5981.
[5]	G. Hummer,  Fast-growth thermodynamic integration: Error and  
efficiency analysis , J. Chem. Phys 2001, 114, 7330 7337.
[6]	G. Hummer, A. Szabo,  Free energy reconstruction from  
nonequilibrium single-molecule pulling experiments , Proc. Natl. Acad.  
Sci. USA 2001, 98, 3658 3661.
[7]	C. Jarzynski,  Nonequilibrium Equality for Free Energy  
Differences , Phys. Rev. Lett. 1997, 78, 2690 2693.
[8]	C. Jarzynski,  Equilibrium free-energy differences from  
nonequilibrium measurements: A master-equation approach , Phys. Rev. E  
1997, 56, 5018 5035.
[9]	C. Jarzynski,  Equilibrium free energies from nonequilibrium  
processes , Acta Physica Polonica B 1998, 29, 1609 1622.
[10]	M. X. Jensen, S. Park, E. Tajkhorshid, K. Schulten,  Energetics of  
glycerol conduction through aquaglyceroporin GlpF , Proc. Natl. Acad.  
Sci. USA 2002, 99, 6731 6736.
[11]	S. Park, F. Khalili-Araghi, E. Tajkhorshid, K. Schulten,  Free  
energy calculation from steered molecular dynamics simulations using  
Jarzynski s equality , J. Chem. Phys 2003, 119, 3559 3566.
* Hu, Yun, Hermans, Mol. Simul 2002, 28, 67.
* Hummer, Mol. Simul 2002, 28, 81.
* Zuckerman, Woolf, PRL 2002, 89, 180602-1.
* Zuckerman, Woolf, CPL 2002, 351, 445.
* Gore, Ritort, Bustamante, PNAS 2003, 100, 12564.
* Fox, PNAS 2003, 100, 12537.
* Park, Schulten, JCP 2004, 120, 5946.


Best wishes

Hans Martin


On 22 Apr 2004, at 07:19, Masakatsu Ito wrote:
> Hi CCLers,
>
> I am looking for reviews and articles about the free energy
> calculation of biomolecules. I have been impressed by Jarzynski's
> equality (Phys.Rev.Lett. 78, 2690 (1997)) which enables one to
> estimate free energy difference from an ensemble of short MD
> simulations. This implies that the estimation can be drastically
> accelerated by distributed computing.  But those MD simulations should
> start from equilibrium, and I am wondering how such initial conditions
> can be prepared for biomolecules. Because it is notoriously difficult
> to get an equilibrium ensemble of biomolecular structures.
>
> Thus I am very interested in the application of Jarzynski's equality
> to biomolecular processes. Could someone please give me some advice or
> point me to articles?
>
> Thanks in advance for any help.
> Kind Regards,
>
> Masakatsu Ito , Ph.D
>
> Nanotechnology Research Center
> FUJITSU LABORATORIES LTD.
> 10-1 Morinosato-Wakamiya, Atsugi 243-0197 Japan
> Phone : +81-46-250-8234  Fax : +81-46-250-8844
> E-mail m-ito.-at-.jp.fujitsu.com
........................................................................ 
.
Dr. Hans Martin Senn
Max-Planck-Institut f|r Kohlenforschung
Kaiser-Wilhelm-Platz 1                          Phone +49 (0)208 306  
2163
D-45470 M|lheim an der Ruhr                       Fax +49 (0)208 306  
2996
Germany                                   E-mail  
senn.-at-.mpi-muelheim.mpg.de




From chemistry-request@ccl.net Thu Apr 22 12:30:28 2004
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Date: Thu, 22 Apr 2004 13:30:30 -0400 (CDT)
From: Rachel Crespo Otero <rachel~at~fq.uh.cu>
To: chemistry~at~ccl.net
Cc: jlabanow~at~nd.edu
Subject: NO (Nitric Oxide) charge distribution
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How is the charge distribution in Nitric Oxide molecule? and the spin
density? Can help with some references? Does appear the same problem that
in the CO case?
Thank you
Rachel




From chemistry-request@ccl.net Thu Apr 22 10:14:59 2004
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Date: Thu, 22 Apr 2004 23:15:54 +0800 (CST)
From: =?gb2312?q?Jinsong=20Zhao?= <zh_jinsong{at}yahoo.com.cn>
Subject: CCL: two questions about CoMFA
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Dear all,

I have two questions about CoMFA when I use SYBYL 6.7 package.

The first one is about View CoMFA. In general, the CoMFA
results is displayed with the contour map. In the View CoMFA
dialog, the default value for favored field is set to 80%,
and for unfavored field is set to 20% in the contour
specifications. Why those value not set to 100%, for we
could see all the favored and unfavored filed around the
molecule. What's the meaning for those value, and is it
necessary to change them?

The other question is about "Column Filtering" in PLS. I
find the different column filtering could result in
different contribution of two field to biological activity,
and there is no consistency. In "Ligand-Based Design Manual:
QSAR", it said "If you inadvertently left column filtering
OFF, the relative electrostatic and steric contributions
will be about 73% and 26%, respectively. For most work, it
is better to leave filtering OFF for uncrossvalidated
analyses. For the purpose of this tutorial, however, the
gain in speed offsets the loss in precision."  However, if I
leave filtering ON for crossvalidated analysis, is it
reasonable to set it OFF when do uncrossvalidated analysis?

Any suggestions or comments will be really appreciated. TIA!

Regards,

Jinsong

=====
(Mr.) Jinsong Zhao
Ph.D. Candidate
School of the Environment
Nanjing University
No.22 Hankou Road, Najing 210093
P.R. China
E-mail: zh_jinsong{at}yahoo.com.cn

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