From chemistry-request - at - ccl.net Wed Sep 8 07:49:28 2004 Received: from jefferson.patriot.net (jefferson.patriot.net [209.249.176.3]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i88CnRnm025379 for ; Wed, 8 Sep 2004 07:49:27 -0500 Received: from bander (d151.carb.nist.gov [129.6.112.151]) (authenticated bits=0) by jefferson.patriot.net (8.12.10/8.12.3) with ESMTP id i88Cwsqo002061; Wed, 8 Sep 2004 08:59:00 -0400 Message-Id: <200409081259.i88Cwsqo002061..at..jefferson.patriot.net> Reply-To: From: "Michael K. Gilson, M.D., Ph.D." To: Subject: Software for rapid calculation of accurate partial charges Date: Wed, 8 Sep 2004 08:59:11 -0400 Organization: VeraChem LLC MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000B_01C49582.1F19AD00" X-Mailer: Microsoft Office Outlook, Build 11.0.5510 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 Thread-Index: AcSVo6K9pJeYOlK/QceBIi/J+CAZCA== X-Spam-Status: No, hits=1.0 required=7.5 tests=HTML_60_70,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_000B_01C49582.1F19AD00 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit VeraChem is pleased to announce the release of Vcharge a program for computing partial charges of drug-like molecules, as described in J. Chem. Inf. Comput. Sci. 43:1982-1997, 2003. - input/output are SDfiles - VC/2004 charges accurately reproduce ESPs from quantum calculations - protein and nucleic acid charges are close to those of CHARMM and AMBER - requires only about 0.2 cpu second/molecule - Linux and Windows versions are available - inexpensive, and steeply discounted for academics - includes free Vdisplay program (Windows) for viewing charges Try Vcharge on-line for free at www.verachem.com/Vcharge2.html! ------=_NextPart_000_000B_01C49582.1F19AD00 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

VeraChem is pleased to announce the release of =

 

           = ;                     = Vcharge

 

a program for computing partial charges of drug-like molecules, = as described in J. Chem. Inf. Comput. Sci. 43:1982-1997, 2003.  =

 

           - input/output are SDfiles

           - = VC/2004 charges accurately reproduce ESPs from quantum = calculations

           - = protein and nucleic acid charges are close to those of CHARMM and = AMBER

           - = requires only about 0.2 cpu second/molecule

           - = Linux and Windows versions are available

           - inexpensive, and steeply discounted for = academics

           - = includes free Vdisplay program (Windows) for viewing = charges

 

Try Vcharge on-line for free at www.verachem.com/Vcharge2= .html!

 

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