January 1996 - chemweb - imperial.ac.uk

Re: (i) PURLs (Persistent URLs) and (ii) MOTM
by alan＠acolyte.u-net.com 31 Jan '96

31 Jan '96

Thanks for the info on PURLs, Henry. I believe it will be very useful - as will Peter's additional points. >The system is not quite working yet, but it will soon be so! (HRz) > There >will be many more PURLs than telephone numbers in the world unless only >the toplevel is taken. (PMR) Let's hope the idea receives general support, despite the potentially enormous files. It is indeed amazing how quickly a "bookmarks" list goes out of date, a point I've already had to watch in my brief career looking after commercial sites. ---- Musing about (perhaps, thanks to mauveline, 'turning over'?), the possibility of a MOTM and reading to your recent comments, I thought of offering DAPC (diacetylenylphospatidyl choline - which is not as fearsome as it sounds, is "bio active" (in a surface modification sense) and has an interesting geometry) if only for the reason that I spent a good part of 1994 early '95 working on the ESCA of its coating systems and have a good story to go with some spectra. Two points: I have "Chen 3D" pictures of the structure, but haven't yet found a conversion routine to .pdb format. Does one exist? ESCA spectra are currently being "worked on" by an ISO commitee (ISO/TC 201/SC3) which is about to propagate a new data transfer standard (based on the 'VAMAS' rather than JCAMP format: see:- "Surface & Interface Analysis", Vol. 21, 615 - 620 (1994) and S.I.A. Vol. 13, 63 - 122 (1988)) I would be interested to hear comments from users on JCAMP or any other favourite format for generalised spectrum transfer. ----------------------------- Dr Alan Carrick, Acolyte Science Consultancy, Knutsford, WA16 6LZ, England Tel: (+44) 1925 75 4064 alan(a)acolyte.u-net.com 100572,753(a)CompuServe.com --(end)---------------------- ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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getting chemistry on the Air - a course
by SD. Cox 26 Jan '96

26 Jan '96

Hi, can you please tell me how best I might publicise this course (part of SET96) Details are at http://www.bristol.ac.uk/Depts/ContEd/chemair Thanks, S Cox - on behalf of Sue Pringle ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Apologies for spate of postings
by h.rzepa＠ic.ac.uk 11 Jan '96

11 Jan '96

I recently asked for the "reply to" field to be changed from the person posting the message, to the list itself. This it turns out has resulted in a number of postings going to the list that should have been 1-to-1 messages. I apologize for the "noise" this has caused, and have asked that the reply to field revert to the individual rather than the list. This may take a day or so to implement, so meanwhile, could people please note the address they are replying to. Apologies again to those who quite rightly might have been irritated by apparently irelevant postings! Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa(a)ic.ac.uk via Eudora Pro 2.1.3; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. World-Wide Web URL: http://www.ch.ic.ac.uk/rzepa/ ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Re: MOTM again
by h.rzepa＠ic.ac.uk 11 Jan '96

11 Jan '96

> If any of you have a .pdb file of aspirin, let me know, >and I'll use that instead... here it is Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa(a)ic.ac.uk via Eudora Pro 2.1.3; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. World-Wide Web URL: http://www.ch.ic.ac.uk/rzepa/

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MOTM again
by Paul May 10 Jan '96

10 Jan '96

Hi, The problem with the shift-click on my aspirin MOTM page, was my fault, I'm afreaid. I'd mistyped the file name (asprin.alc instead of aspirin.alc), so Netscape couldn't find it! I've corrected that, so if you click on the image now you should see the text contained in the .alc file (list of atoms, connectivity table etc), and shift-click should allow you to download it. If any of you have a .pdb file of aspirin, let me know, and I'll use that instead... ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 9287667, fax: +44 (0)117 9251295 email: paul.may(a)bris.ac.uk WWW: http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm "Another squashed hedgehog in the gutter of the information superhighway" ----------------------------------------------------------------------------- ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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motm
by Paul May 10 Jan '96

10 Jan '96

Hi, > I notice the 3D coordinates are in Alchemy format. This does not have > a MIME type currently defined, and so cannot be directly passed to > e.g. RasMol. Given that RasMol can read alchemy, and write out > PDB, might I suggest that if we do put up 3D coordinates, we try > to use the same format. PDB is far more widely used than Alchemy, > and avoids asking everyone to define a wide range of MIME types. I agree. I'd have preferred to use PDB, but only had it in ALC format. My version of Rasmol (2.4 for Windows) doesn't seem to have a Save as... option so I can't convert it to PDB. It's Export options also only seem to be for 2D formats like GIF. I might try and get hold of Chem 3D Pro and see if I can convert it that way. > Also, shift clicking produces no response? It does on my version of Netscape. Is this shift-click only a feature of the Windows/Unix versions of Netscape? I think right-click also gives a few options as to where you want the file to be saved to. > PPS We have put up a second MOTM! It looks good. I'll put a link to it in March! Keep those MOTMs coming... ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 9287667, fax: +44 (0)117 9251295 email: paul.may(a)bris.ac.uk WWW: http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm "Another squashed hedgehog in the gutter of the information superhighway" ----------------------------------------------------------------------------- ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Re: (i) PURLs (Persistent URLs) and (ii) MOTM
by h.rzepa＠ic.ac.uk 10 Jan '96

10 Jan '96

> >Musing about (perhaps, thanks to mauveline, 'turning over'?), the >possibility of a MOTM and reading to your recent comments, I thought of >offering DAPC (diacetylenylphospatidyl choline - which is not as fearsome >as it sounds, is "bio active" (in a surface modification sense) and has an >interesting geometry) if only for the reason that I spent a good part of >1994 early '95 working on the ESCA of its coating systems and have a good >story to go with some spectra. Excellent. I would not wish MOTM to become purely a synthetic chemists province. That's exactly what we need!! > >Two points: > >I have "Chen 3D" pictures of the structure, but haven't yet found a >conversion routine to .pdb format. Does one exist? Chem3D Pro at least converts to PDB; that is how I created the one for Mauveine. If you are stuck, send it to me. Also a program called Babel will convert anything to anything (almost), largely but not always reliably. > >ESCA spectra are currently being "worked on" by an ISO commitee (ISO/TC >201/SC3) which is about to propagate a new data transfer standard (based on >the 'VAMAS' rather than JCAMP format: see:- "Surface & Interface Analysis", >Vol. 21, 615 - 620 (1994) and S.I.A. Vol. 13, 63 - 122 (1988)) I would be >interested to hear comments from users on JCAMP or any other favourite >format for generalised spectrum transfer. That is very interesting. Could you repost that bit to the chemime discussion forum (chemime(a)ic.ac.uk) Archived on http://www.ch.ic.ac.uk/hypermail/chemime/ I dont think we should discuss MIME in this forum, but clearly the two are related. Anyone who wishes to join should do so by posting to listserver(a)ic.ac.uk subscribe chemime your name Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa(a)ic.ac.uk via Eudora Pro 2.1.3; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. World-Wide Web URL: http://www.ch.ic.ac.uk/rzepa/ ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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motm (again)
by Paul May 10 Jan '96

10 Jan '96

Hi, > Musing about (perhaps, thanks to mauveline, 'turning over'?), the > possibility of a MOTM and reading to your recent comments, I thought of > offering DAPC (diacetylenylphospatidyl choline - which is not as fearsome > as it sounds, is "bio active" (in a surface modification sense) and has an > interesting geometry) if only for the reason that I spent a good part of > 1994 early '95 working on the ESCA of its coating systems and have a good > story to go with some spectra. Sounds good. 3D rotating structures aren't essential in a MOTM page, although they do add flavour. It's whether the molecule is generally interesting, or has an interesting history, or applications, that matters. I've now put my MOTM (aspirin) on-line. I know I said I'd wait till Feb, but I wanted to keep the idea alive and see if I could fire someone up enough to write one for March. Still no takers yet... The MOTM page is at: http://www.bris.ac.uk/Depts/Chemistry/MOTM/motm.htm ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 9287667, fax: +44 (0)117 9251295 email: paul.may(a)bris.ac.uk WWW: http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm "Another squashed hedgehog in the gutter of the information superhighway" ----------------------------------------------------------------------------- ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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motm
by Paul May 10 Jan '96

10 Jan '96

Hi, > I am unaware of any MOTM site in the States. There is a MOTM page in Spain > at the University of Zaragoza > http://lrf1.unizar.es/lrf/motm/I_lrfmotm_actual.html > I am creating a WWW site for Instructors of Chemistry and hope to be online > by Feb. Part of the site will be a Molecule of the Week, of interest to > chemistry educators. The first molecule will be NO, which is used in high > school and intro college chem courses here as an exception to the octet > rule. The interesting thing about NO is that it has been implicated in > regulating agression in male mice (Nature 378, 383-386, 1995). This finding > might stimulate some interesting background discusson in intro chem courses > when the somewhat boring Lewis structures are presented. When your site comes on-line, let us know and I'll put a link from the MOTM page to yours. If you want to expand some of the info in the MOTW pages a bit and create a MOTM, feel free. I still need one for March ;-) ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 9287667, fax: +44 (0)117 9251295 email: paul.may(a)bris.ac.uk WWW: http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm "Another squashed hedgehog in the gutter of the information superhighway" ----------------------------------------------------------------------------- ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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Re: Molecule of the Month
by dix＠t10.Lanl.GOV 09 Jan '96

09 Jan '96

>I wonder how we might check to see if a MOTM is operating in the USA? >I do remember seeing something some time ago. Might be >a) nice to link if there is >b) Nice to act as a global centre if there is not! I am unaware of any MOTM site in the States. There is a MOTM page in Spain at the University of Zaragoza http://lrf1.unizar.es/lrf/motm/I_lrfmotm_actual.html I am creating a WWW site for Instructors of Chemistry and hope to be online by Feb. Part of the site will be a Molecule of the Week, of interest to chemistry educators. The first molecule will be NO, which is used in high school and intro college chem courses here as an exception to the octet rule. The interesting thing about NO is that it has been implicated in regulating agression in male mice (Nature 378, 383-386, 1995). This finding might stimulate some interesting background discusson in intro chem courses when the somewhat boring Lewis structures are presented. James A. Dix dix(a)chemiris.chem.binghamton.edu Associate Professor dix(a)binghamton.edu Chemistry Department, Box 6016 bg0681(a)bingvmb.cc.binghamton.edu State University of New York voice: (607) 777-2480 Binghamton, NY 13902-6016 USA fax: (607) 777-4478 on sabbatical leave 1995-1996: Los Alamos National Laboratory dix(a)t10.lanl.gov Theoretical Biology and Biophysics voice: (505) 665-3853 T10, MS 710, TA3-SM483, Rm 103A (505) 667-7510 Los Alamos, NM 87545 USA fax: (505) 665-3493 ----- chemweb: A list for Chemical Applications of the Internet. Archived as: http://www.ch.ic.ac.uk/hypermail/chemweb/ To unsubscribe, send to listserver(a)ic.ac.uk the following message; unsubscribe chemweb List coordinator, Henry Rzepa (rzepa(a)ic.ac.uk)

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