From chemistry-request@server.ccl.net Fri Mar 21 16:50:22 2003 Received: from www2.cle.lionbioscience.com ([63.69.121.227]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2LLoMr10085 for ; Fri, 21 Mar 2003 16:50:22 -0500 Received: from bluefish.cle.lionbioscience.com (bluefish.cle.lionbioscience.com [10.20.1.10]) by www2.cle.lionbioscience.com (Postfix) with ESMTP id 600231BF379 for ; Fri, 21 Mar 2003 16:50:22 -0500 (EST) Received: from exchgcle.netgenics.com (exchgcle.cle.lionbioscience.com [10.20.1.6]) by bluefish.cle.lionbioscience.com (Postfix) with ESMTP id 88337DE20BB for ; Fri, 21 Mar 2003 16:50:18 -0500 (EST) Received: by exchange.cle.lionbioscience.com with Internet Mail Service (5.5.2653.19) id <1DFL852D>; Fri, 21 Mar 2003 16:58:38 -0500 Message-ID: From: "Miller, Mitch" To: "'chemistry@ccl.net'" Subject: Invitation to 'Discovery Data Integration' Session at ACS NY, Sep tember 2003 Date: Fri, 21 Mar 2003 16:58:31 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C2EFF5.02B77A40" 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_01C2EFF5.02B77A40 Content-Type: text/plain Hello! At this ACS Meeting this coming September 7-11, 2003, I will be chairing a session entitled 'Emerging Trends in Discovery Data Integration' and I invite you to participate! We're all familiar with the idea of data integration, having talked about it for years and even made substantial progress toward 'putting it all together,' but the landscape is changing. Today's integration is much more complex than yesterday's because of new technologies and new business demands. Suggested topics for talks in this session are: - The various _types_ of data to be brought together - more diverse than in the past - The increasing demand for coherent functioning of diverse systems - Different perspectives on what 'integration' means. - Enabling technologies - from a scientist's perspective - Federation vs. data warehousing - Information integration across organizational/functional/national boundaries - Novel user interfaces that help get the job done If you have other ideas about discovery data integration, please let me know! You can submit abstracts on-line using OASYS (http://oasys.acs.org/oasys.htm ), e-mail, fax, mail or pony express. (There's an extra charge for the last method.) See below for addresses: Questions and ideas are also welcome. See you in New York! Mitch Miller Mitchell Miller, Ph.D. LION bioscience 955 Ridge Hill Lane Suite 30 Midvale, UT 84047 Tel. 801 569 1390 Fax 801 365 3949 mitchell.miller@lionbioscience.com ------_=_NextPart_001_01C2EFF5.02B77A40 Content-Type: text/html Content-Transfer-Encoding: quoted-printable Invitation to 'Discovery Data Integration' Session at ACS NY, = September 2003

Hello!
 

At this ACS Meeting this coming September 7-11, 2003, = I will be chairing
a session entitled 'Emerging Trends in Discovery = Data Integration' and I
invite you to participate!
 

We're all familiar with the idea of data integration, = having talked
about it for years and even made substantial = progress toward 'putting it
all together,' but the landscape is changing.  = Today's integration is
much more complex than yesterday's because of new = technologies and new
business demands.
 

Suggested topics for talks in this session = are:

-         The = various _types_ of data to be brought together - more
diverse than in the past

-         The = increasing demand for coherent functioning of diverse
systems

-         = Different perspectives on what 'integration' means.

-         = Enabling technologies - from a scientist's perspective

-         = Federation vs. data warehousing

-         = Information integration across
organizational/functional/national boundaries

-         = Novel user interfaces that help get the job done

 

If you have other ideas about discovery data = integration, please let me
know!

 
You can submit abstracts on-line using OASYS
(http://oasys.acs.org/oasys.htm <http://oasys.acs.org/oasys.htm> ),
e-mail, fax, mail or pony express.  (There's an = extra charge for the
last method.)  See below for addresses:
 
Questions and ideas are also welcome.

 
See you in New York!

Mitch Miller

 

 

Mitchell Miller, Ph.D.
LION bioscience
955 Ridge Hill Lane
Suite 30
Midvale, UT 84047

 

Tel. 801 569 1390
Fax 801 365 3949

 
mitchell.miller@lionbioscience.com

------_=_NextPart_001_01C2EFF5.02B77A40-- From chemistry-request@server.ccl.net Fri Mar 21 13:59:29 2003 Received: from exchange.neokimia.com ([132.210.158.207]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2LIxTr06742 for ; Fri, 21 Mar 2003 13:59:29 -0500 X-MimeOLE: Produced By Microsoft Exchange V6.0.6249.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: RE: Force Field for Macrocycle Ligands Date: Fri, 21 Mar 2003 13:57:18 -0500 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: Force Field for Macrocycle Ligands Thread-Index: AcLuo4jSzcSfN74eTPqSmzumbd7IugBG+8gg From: "Axel Mathieu" To: , Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h2LIxTr06743 Nelson, Unfortunately I cannot tell you if there exists, or not, a specific forcefield for macrocyclic ligands although I have validated the following forcefields for a macrocyclic molecule containing some peptides: Amber89, Amber94, CHARMm22, MMFF94, MMFF94s, Engh-Huber, OPLS-AA, PEF95SAC, TAFF (Tripos) and Rule Although it is certain that some of these were not specifically created to handle the types of molecules we work with, I still took the time to check them since these were easily accessible for me at the time. I have found that of these, MMFF94s gave the best results (as was expected) when comparing to an in-house crystal structure. The only downfall was amide bond distortions for macrocyclic molecules with a ring size between 15 and 22 members (more cis amide bonds were obtained than expected and the amide bonds could be significanlty out-of-plane - this is due to the ring strain obviously). Yet this can be easily overcome by adding restraints without having to modify the forcefield parameters themselves . You can check out these references for more info: Halgren, T.A., J. Comput. Chem., 1996, 17, 490-519; 520-552; 553-586; 587-615; 616-641. Halgren, T.A., J. Comput. Chem., 1999, 20, 720-729, 730-48. Hope this helps, Axel -----Original Message----- From: nelson_fonseca@portugalmail.pt [mailto:nelson_fonseca@portugalmail.pt] Sent: 19 mars, 2003 12:54 To: CCL Subject: CCL:Force Field for Macrocycle Ligands Dear all I would like to know if there are any Force Field specialy optimized for modelling Macrocycle Ligands, and where can I get it. Best regards