From chemistry-request@server.ccl.net Tue Jan 21 06:44:16 2003 Received: from mail-a.bcc.ac.uk ([144.82.100.21]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0LBiGe02348 for ; Tue, 21 Jan 2003 06:44:16 -0500 Received: from ucl.ac.uk (actually host chlorine.chem.ucl.ac.uk) by mail-a.bcc.ac.uk with SMTP (Mailer) with ESMTP; Tue, 21 Jan 2003 11:43:58 +0000 Sender: mb@ucl.ac.uk Message-ID: <3E2D2FD9.837DDF2@ucl.ac.uk> Date: Tue, 21 Jan 2003 11:32:41 +0000 From: M Brunsteiner Organization: UCL X-Mailer: Mozilla 4.76C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Ionic solution in confined geometry; methodology Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit dear all, I am trying to calculate some properties of aqueous ionic solutions in a slit-pore with MD simulations, including an explicit water model. Since these calculations turned out to be quite costly in terms of the required computational resources I do wonder how far I would get with simpler methods/theories. In particular I'd be interested in which properties of a (non simple) liquid in a confined geometry can be calculated accurately enough by each of the four approaches (and which NOT): 1) numerical solution of the Poisson Boltzmann equation (or extensions thereof) 2) integral equation theories (AHNC, RHNC) 3) MC or MD with a primitive model electrolyte 4) MC or MD with explicit representation of the solvent. are there any reviews out there that compare the performance of all four (or at least the latter 3) of these methods for pores/interfacial systems ? Any comments are appreciated! I'll summarise on request. cheers, Michael ========================================================================== "Emotions are alien to me. I'm a scientist." (Spock, "This Side of Paradise", stardate 3417.3) -------------------------------------------------------------------------- Michael Brunsteiner Centre for Theoretical and Computational Chemistry University College London mailto:m.brunsteiner@ucl.ac.uk http://www.ucl.ac.uk/~uccambr/ -------------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Jan 21 16:35:08 2003 Received: from mail.internal.scitegic.net ([66.63.144.242]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0LLZ7e19774 for ; Tue, 21 Jan 2003 16:35:08 -0500 Received: from [192.168.73.105] (helo=moises) by mail.internal.scitegic.net with smtp (Exim 6.66 #1) id 18b62y-0006dn-00 for chemistry@ccl.net; Tue, 21 Jan 2003 13:35:04 -0800 From: "Moises Hassan" To: Subject: ISIS public keys Date: Tue, 21 Jan 2003 13:35:02 -0800 Message-ID: MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_001C_01C2C151.E67982F0" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 Importance: Normal This is a multi-part message in MIME format. ------=_NextPart_000_001C_01C2C151.E67982F0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Can somebody send me the description of the chemical substructures corresponding to the MDL ISIS public keys Thanks. Moises Hassan Scitegic ------=_NextPart_000_001C_01C2C151.E67982F0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Can somebody send me the description of the chemical = substructures corresponding to the MDL ISIS public = keys

Thanks.

 

Moises Hassan

Scitegic

 

 

------=_NextPart_000_001C_01C2C151.E67982F0-- From chemistry-request@server.ccl.net Tue Jan 21 20:07:36 2003 Received: from gate-sl1.mdli.com ([208.200.221.3]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h0M17Ye23479 for ; Tue, 21 Jan 2003 20:07:35 -0500 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id RAA14956 for ; Tue, 21 Jan 2003 17:07:34 -0800 (PST) Received: from puffin.mdli.com(172.16.1.12) by gate-sl1 via smap (V2.1) id xma014943; Tue, 21 Jan 03 17:07:30 -0800 Received: from exch-sl02.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id RAA05006; Tue, 21 Jan 2003 17:07:29 -0800 (PST) Received: by exch-sl02.mdli.com with Internet Mail Service (5.5.2653.19) id ; Tue, 21 Jan 2003 17:07:29 -0800 Message-ID: From: Keith Taylor To: chemistry@ccl.net Subject: RE: MDL public keys Date: Tue, 21 Jan 2003 17:07:25 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C2C1B2.A05B0E29" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C2C1B2.A05B0E29 Content-Type: text/plain Information about MDL's keys, both the 166 and 960 sets is now published, see: Reoptimization of MDL Keys for Use in Drug Discovery: Joseph L. Durant, Burton A. Leland, Douglas R. Henry, and James G. Nourse Journal of Chemical Information and Computer Science, Volume 42, Issue 6, pages 1273-1280 Keith T Taylor MDL Information Systems Inc. For contact information, click below: https://www.cardscan.net/v/?id=982ow%2BAF0ZDfyni8tNYYYhRR7g= ------_=_NextPart_001_01C2C1B2.A05B0E29 Content-Type: text/html Content-Transfer-Encoding: quoted-printable Message
Information=20 about MDL's keys, both the 166 and 960 sets is now published,=20 see:
 
Reoptimization of MDL Keys for Use in Drug=20 Discovery:
Joseph L.=20 Durant, Burton A. Leland, Douglas R. Henry, and James G.=20 Nourse
Journal of=20 Chemical Information and Computer Science, Volume 42, Issue 6, pages=20 1273-1280
 
 

Keith T Taylor =
MDL Information Systems = Inc. 

For contact information, click = below:=20
https://www.cardscan.net/v/?id=3D982ow%2BAF0ZDfyni8tNYYYhRR7g=3D  

=

 

=
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