- chemweb - imperial.ac.uk

(retry) Call for interesting orbital art and other surfaces
by Mark Thompson 09 Feb '02

09 Feb '02

(apologies for the re-post! Here it is again with the correct email address) We would like to collect examples of interesting orbital art and other surfaces generated by the users of ArgusLab for display on our website. Please submit your examples; the stranger and more interesting looking the better. Format: 1. JPEG and GIF only please (no bitmaps). 2. Limit the size to less than 200 Kbytes. 3. Include some details about the structure; name, type of surface, calculation method, etc. 4. (optional)Include your name and contact information if you wish. email your examples to: art(a)planaria-software.com Thanks! Mark ================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA. You can download ArgusLab 3.0 at http://www.arguslab.com ================================= chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Call for interesting orbital art and other surfaces
by Mark Thompson 09 Feb '02

09 Feb '02

We would like to collect examples of interesting orbital art and other surfaces generated by the users of ArgusLab for display on our website. Please submit your examples; the stranger and more interesting looking the better. Format: 1. JPEG and GIF only please (no bitmaps). 2. Limit the size to less than 200 Kbytes. 3. Include some details about the structure; name, type of surface, calculation method, etc. 4. (optional)Include your name and contact information if you wish. email your examples to: art(a)planaria-softare.com Thanks! Mark ================================= Mark Thompson, Ph.D. Planaria Software Seattle, WA. You can download ArgusLab 3.0 at http://www.arguslab.com ================================= chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Molecule of the Month - February
by Paul May 31 Jan '02

31 Jan '02

Hi, February's Molecule of the Month is atropine, which is a neurotoxin but is used in medicine as a muscle-relaxant prior to operations. The page has been written by Sara Kennedy from the Amthorpe School in Doncaster, and has both HTML-only and Chime versions. Regards, ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927, fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> ICQ: (available on request) Home URL: <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> Molecule of the Month: <http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm> "Red M&Ms, blue M&Ms, they all end up the same color in the end" Homer Simpson ------------------------------------------------------------------------------ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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SDF database format
by Michael Engel 23 Jan '02

23 Jan '02

Hello, Could someone please advice me: 1) on the format (SDF) of the molecules database from the Asinex website http://www.asinex.com/download.htm; 2) on an internet site which specializes or has a lot of info on chemical databases; 3) on an internet site which specializes or has a lot of info on formats for chemical drawings (CT, mol, mol2, etc. ) Thank you very much in advance. Michael p.s. Has someone had already a look into these sdf files ? Do they only contain CT files ? I opened one 10MB zipped file which translated into a 137MB sdf file. chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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ArgusLab 3 final release available
by Mark Thompson 17 Jan '02

17 Jan '02

************************************************************* ArgusLab Molecular Modeling Program version 3.0 final release is now available ************************************************************* Last minute features added: MDL Mol file support. Gaussian formatted checkpoint file support. Improved PDB file support. ArgusLab features: Extensive support for rendering surfaces. Powerful 3D interactive molecule builder. Build and optimize structures for the entire periodic table. Support for spectroscopy, geometry optimizations, energies, and properties Visit http://www.planaria-software.com to download a trial version. chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Molecule of the Month, January
by Paul May 03 Jan '02

03 Jan '02

Hi, January's Molecule of the Month is the anti-flu drug, Relenza. It has been written by Nikola Sanderson, an undergrduate student at Imperial College, and was one of the entries in this year's ExemplarChem competition. http://www.bris.ac.uk/Depts/Chemistry/MOTM/motm.htm#jan2002 Regards, ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927, fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> ICQ: (available on request) Home URL: <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> Molecule of the Month: <http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm> "Chaos, panic and disorder. My work here is done!" ------------------------------------------------------------------------------ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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20 years of history through Usenet
by Ioannis Kerkines 18 Dec '01

18 Dec '01

Not exactly chemistry-related, but still very very interesting, Google has put down a very nice page with memorable Usenet postings since 1981, e.g. the postings of Tim Berners-Lee for WWW, Marc Andreesen for Mosaic and Netscape, Linus Torvalds for Linux, etc. http://www.google.com/googlegroups/archive_announce_20.html Merry Christmas Ioannis chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Re: Help: FDAT file format
by Michael Engel 16 Dec '01

16 Dec '01

I got the answer already. Thank you very much. No more search is necessary. ----- Original Message ----- > Sorry for crossposting. > If somebody is just now online (ca. 4:00 U.T - 11:00 U.T.) and could find me > the FDAT file documentation of the Cambridge Structure Database > (http://www.ccdc.cam.ac.uk/) . > I am cut off the WWW today and would need the documentation today > Please reply off the list. > Thank you in advance. > Michael K. Engel > mkengel(a)web.de chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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Post doctoral position
by Giulio Vistoli 14 Dec '01

14 Dec '01

Dear CCLers, We have an opening for a post-doctoral position (12 months) in the field of computational and experimental drug design. The position is at the Université de Lausanne, Institut de Chimie Thérapeutique (Prof. Bernard Testa and Dr. Pierre-Alain Carrupt) and will involve collaborative projects with the computational group of Dr. Giulio Vistoli (Dip. di Chimica Farmaceutica, Università di Milano). Keywords include: molecular fields, 3D-QSAR descriptors, physicochemical profiling by experimental and computational methods. The following skills are required: - PhD in pharmaceutical sciences or chemistry; - Very good background in drug design, particular molecular modelling and/or experimental physicochemical techniques; - Knowledge of the most popular molecular modelling packages. Interested persons should send a detailed CV (no attachement) to <Bernard.Testa(a)ict.unil.ch>, with copy to <giulio.vistoli(a)unimi.it> Best regards Giulio Vistoli chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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mol2 and pdb files
by Michael Engel 08 Dec '01

08 Dec '01

Hello, perhaps someone knows the answer or can direct me to a group where I could ask. Thank you in advance. Problem: How can I fix the direction of view of a molecule in a *.mol2 file or in a *.pdb file. Main Problem: I have a lot of structures for the Macintosh crystallographic software MolView. Unfortunately, the printout is not good. Now, I would like to transfer them to the Cambridge Database software Mercury from which a much better printout is possible. However, after transfer, they are shown in a different view than originally saved. Re-reading the file with MolView didn't change the viewing direction. Thanks for any hint. Michael chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)

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