From owner-chemistry@ccl.net Fri Sep 8 20:43:00 2006 From: "David A. Case case[#]scripps.edu" To: CCL Subject: CCL: DFT Symposium next week: " DFTB: An Approximate DFT Method" Message-Id: <-32507-060908203641-20543-LZX5rjU6WeuiJitTQimYNQ-x-server.ccl.net> X-Original-From: "David A. Case" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Fri, 8 Sep 2006 17:36:18 -0700 Mime-Version: 1.0 Sent to CCL by: "David A. Case" [case]-[scripps.edu] On Thu, Sep 07, 2006, John McKelvey jmmckel::attglobal.net wrote: > > Next Monday-Wednesday there will be 38 talks and 4 posters in a COMP > Divisioon Symposium on Density Functional Tight Binding, an approximate > DFT method that has computational speed comparable to most popular > semiempirical methods and many computed properties that are in > good/reasonable agreement with those from "full blown" DFT methods. > DFTB has the capability to significantly enhance QM/MM results and has > been installed in CHARMM and work is in progress for AMBER. Just a note: DFTB support is present in Amber 9, which was released in March, 2006. Integration was carried out by Gustavo Seabra, Ross Walker and Adrian Roitberg, based on the work and codes of Marcus Elstner and co-workers. ...dave case From owner-chemistry@ccl.net Fri Sep 8 23:23:00 2006 From: "M. Nicklaus mn1(a)helix.nih.gov" To: CCL Subject: CCL: Announcement: Chemical Structure Lookup Service (CSLS) Message-Id: <-32508-060908202230-14415-vOf0L9Gpg7jf8YS+wOtYYw a server.ccl.net> X-Original-From: "M. Nicklaus" Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 8 Sep 2006 18:52:35 -0400 (Eastern Standard Time) MIME-Version: 1.0 Sent to CCL by: "M. Nicklaus" [mn1{}helix.nih.gov] We are pleased to announce the availability of a new web-based structure look-up service developed at the NCI CADD Group headed by Dr. Marc Nicklaus. The Chemical Structure Lookup Service (CSLS) is a new web-based system for locating chemical structures in over 70 different public and commercial data sources. The CSLS system stores information on over 30 million chemical structures and provides a simple search interface for looking up chemicals by specific structure as well as by parent structure, and by various identifiers. The goal in creating CSLS was to provide one publicly accessible system that cross-references multiple cheminformatics data sources based on chemical structure. Scientists can use this system to find what information is available about a specific chemical structure or a list of structures by quickly identifying databases in which these structures occurs. ChemNavigator has agreed to host a site mirror for the CSLS system to ensure there are ample compute resources available for scientists using the system. In addition, ChemNavigator's iResearch Library structure data files of about 20 million unique structures are included in the CSLS system. The iResearch Library data provides scientists with an indication of whether a chemical substance is available commercially. The URLs of the two mirrors are: Frederick, MD: http://cactus.nci.nih.gov/lookup/ San Diego, CA: http://cholla.chemnavigator.com/lookup/ More databases are being added, and the lookup system itself is also still evolving. However, we feel that is has reached a stage where it can be made available to the public for first usage and testing. Bugs are to be expected, and user-friendliness can always be improved, so we welcome all feedback on the service. Scott Hutton Marc Nicklaus CEO, ChemNavigator, Inc. Head, CADD Group, LMC, NCI, NIH