From owner-chemistry@ccl.net Thu Nov  2 16:58:00 2006
From: "olivier sperandio olivier.sperandio]=[univ-paris5.fr" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: Halogen atoms interactions
Message-Id: <-32930-061102110909-3197-MDMtl2eAvCAuyDFWKge/5A-$-server.ccl.net>
X-Original-From: "olivier  sperandio" <olivier.sperandio(-)univ-paris5.fr>
Date: Thu, 2 Nov 2006 11:09:08 -0500


Sent to CCL by: "olivier  sperandio" [olivier.sperandio++univ-paris5.fr]
Does anybody know key publications about the specific role of halogen atoms (I,Br,Cl,F) in protein/ligand complexes ?

Olivier Sperandio. 
Ph.D. student
University of Paris 5 - Rene Descartes

olivier.sperandio---univ-paris5.fr


From owner-chemistry@ccl.net Thu Nov  2 17:33:00 2006
From: "Geoff Skillman skillman#eyesopen.com" <owner-chemistry~~server.ccl.net>
To: CCL
Subject: CCL: Thomas Kuhn Paradigm Shift Award Competition: Call for Papers
Message-Id: <-32931-061102171855-14829-sXWv6zCFLUbBRLDabqUdVw~~server.ccl.net>
X-Original-From: Geoff Skillman <skillman_+_eyesopen.com>
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Date: Thu, 02 Nov 2006 15:18:57 -0700
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Sent to CCL by: Geoff Skillman [skillman#%#eyesopen.com]
Thomas Kuhn Paradigm Shift Award Competition: Call for Papers

OpenEye Scientific Software would like to draw people's attention to the 
symposium for new ideas we are sponsoring at the Chicago ACS in the 
spring of '07.

Thomas Kuhn was the physicist turned-philosopher who wrote the classic 
work "The Structure of Scientific Revolutions", in which he suggested 
science evolves by both "normal" science, i.e. the working through of 
ideas, and "revolutionary" science when new ideas fight for acceptance 
and that eventually become "normal".

The "Thomas Kuhn Paradigm Shift Award Competition" selects four talks, 
each given forty minutes to present an idea that, if it became accepted 
wisdom, would change the way we look at an aspect of the field of 
computational chemistry.  Talks are judged by an independent panel and 
there is one thousand dollar prize for the best presentation. Deadlines 
for abstract submission is the 17th of November 
(http://oasys.acs.org/acs/233nm/comp/papers/index.cgi).


From owner-chemistry@ccl.net Thu Nov  2 23:57:01 2006
From: "Niharendu Choudhury nihcho(a)magnum.barc.gov.in" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL: code for generating water box with different density
Message-Id: <-32932-061102011757-12190-Yxe8yhqMaVjTJStLIrmSSw*_*server.ccl.net>
X-Original-From: Niharendu Choudhury <nihcho+/-magnum.barc.gov.in>
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Date: Thu, 2 Nov 2006 10:37:19 +0530 (IST)
MIME-Version: 1.0


Sent to CCL by: Niharendu Choudhury [nihcho%%magnum.barc.gov.in]

Dear all CCL-ers
Can anybody tell me about any free code (preferably Fortran) for
generating water/water-vapor box with various densities?

I know VMD does ONLY for density 1 gm/cc.

Nihar


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