From chemistry-request@ccl.net Wed Jul 16 14:40:33 2003
Received: from TheWorld.com (pcls4.std.com [199.172.62.106])
	by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6GIeWjq026654
	for <chemistry..at..ccl.net>; Wed, 16 Jul 2003 14:40:33 -0400
Received: from world.std.com (crb..at..world-f.std.com [199.172.62.5])
	by TheWorld.com (8.12.8p1/8.12.8) with ESMTP id h6GIeCZ6030705
	for <chemistry..at..ccl.net>; Wed, 16 Jul 2003 14:40:12 -0400
Received: (from jle@localhost)
	by world.std.com (8.9.3/8.9.3) id OAA16164
	for chemistry..at..ccl.net; Wed, 16 Jul 2003 14:40:01 -0400 (EDT)
Date: Wed, 16 Jul 2003 14:40:01 -0400 (EDT)
From: Joe M Leonard <jle..at..world.std.com>
Message-Id: <200307161840.OAA16164..at..world.std.com>
To: chemistry..at..ccl.net
Subject: Modeling book suitable for med-chemists/overview

Folks,

Can anybody recommend a book (or multiple books) which would
give medicinal chemists a good overview of what modeling is
and what it might do for them?  I'm not interested in one
which describes the methodology - I've got these, and the
equation count or implementation details seem intimidating.
I'd prefer something which discusses the various areas modeling's
been applied to and how it might impact their work.

I did a quick search of "book modeling medicinal" on CCL's
archives, and didn't get anything.  Any suggestions as to books
and/or places where I might find/search such things are welcome.
I would think somebody's surveyed this, either for a course or
for training/exposing med-chemists...

Suggestions anybody?

Thanks in advance!

Joe Leonard
jle..at..theworld.com


From chemistry-request@ccl.net Wed Jul 16 11:54:50 2003
Received: from celebris04.cetem.gov.br (correio.cetem.gov.br [200.20.105.10])
	by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6GFsnjq021475
	for <chemistry..at..ccl.net>; Wed, 16 Jul 2003 11:54:50 -0400
Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2653.19)
	id <PBD6H5X0>; Wed, 16 Jul 2003 12:57:40 -0300
Message-ID: <216FE3CA3D4DD611AE2600105AD16BDFD56B8E..at..correio.cetem.gov.br>
From: Ian Hovell <HOVELL..at..cetem.gov.br>
To: =?iso-8859-1?Q?Chemistry_=28Correio_eletr=F4nico=29?=
	 <chemistry..at..ccl.net>
Subject: CCL: H atom in scrf/pcm calculation
Date: Wed, 16 Jul 2003 12:57:39 -0300
MIME-Version: 1.0
X-Mailer: Internet Mail Service (5.5.2653.19)
Content-Type: text/plain;
	charset="iso-8859-1"
Content-Transfer-Encoding: 8bit
X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h6GFsojq021476

Good Morning,
Has anyone tried placing a single H atom in a SCRF/PCM calculation? My job
(Gaussian98w) fails stating that there is no nuclei in the second cavity.
Any ideas.


Ian Hovell 

Ian Hovell - Ph.D. 
NUCLEO DE MODELAGEM MOLECULAR-NMM 
Centro de Tecnologia Mineral - CETEM 
Ministerio da Cijncia e da Tecnologia- MCT 
Avenida Ipj, No 900 - Cidade Universitaria 
Ilha do Fundco Rio de Janeiro RJ Brasil 
CEP 21941-590 
tel 00 55 (xx) 3865 7344 ou 3865 - 7216 
Fax 00 55 (xx) 22602837 ou 2290-4286 
e-mail hovell..at..cetem.gov.br 




From chemistry-request@ccl.net Wed Jul 16 11:52:30 2003
Received: from celebris04.cetem.gov.br (correio.cetem.gov.br [200.20.105.10])
	by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6GFqTjq021403
	for <chemistry..at..ccl.net>; Wed, 16 Jul 2003 11:52:30 -0400
Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2653.19)
	id <PBD6H5X6>; Wed, 16 Jul 2003 12:55:13 -0300
Message-ID: <216FE3CA3D4DD611AE2600105AD16BDFD56B8D..at..correio.cetem.gov.br>
From: Ian Hovell <HOVELL..at..cetem.gov.br>
To: =?iso-8859-1?Q?Chemistry_=28Correio_eletr=F4nico=29?=
	 <chemistry..at..ccl.net>
Subject: hydrogen atom in pcm solvent model
Date: Wed, 16 Jul 2003 12:55:13 -0300
MIME-Version: 1.0
X-Mailer: Internet Mail Service (5.5.2653.19)
Content-Type: text/plain

Good Morning,
Has anyone tried placing a single H atom in a SCRF/PCM calculation? My job
(Gaussian98w) fails stating that there is no nuclei in the second cavity.
Any ideas.


Ian Hovell