HDTenEightyP/NetNews huggingface dataset:
From: rwm@stan.xx.swin.oz.au (Ross Mair)
Newsgroups: sci.chem
Subject: Re: [Q]: Conformational analysis with 2D/3D NMR?
Keywords: NMR, Conformation
Date: 12 Nov 92 05:27:31 GMT
Organization: Comp. Centre, Swinburne University of Tech., Melbourne, Australia

In <coizi01.720967222@convex> coizi01@convex.zdv.uni-tuebingen.de (N. Zimmermann) writes:

>Hi folks,

>Is anyone interested in information exchange in the
>field of NMR related computational chemistry?
>Suggestions:
>  
>  - advantages of different computational strategies of 
>	structure calculations e.g. DGII package versus DIANA 
>	2.0 of Wuethrichs group versus restrained MD with amber 4.0

>  - different experimental schemes for protein NMR.

>  - new NMR processing software: e.g. Hare's FELIX vs. BRUKER UXNMR or
>	Levi's NMR tools.


I don't work with proteins, but any discussion on NMR related matters,
either here or in a special newsgroup, or mailing list would be
most appreciated. Especially if the FELIX software ig going to be
discussed

--------------------------------------------------------------------------------Ross Mair                             Email: rwm@stan.xx.swin.oz.au
NMR Lab                               Snail: Mail 41, Swinburne University,
Applied Chemistry Dept                       PO Box 218, Hawthorn, 3122.
Swinburne University of Technology    Fax:   +61-3-8190834
Hawthorn, Victoria, Australia         Voice: +61-3-8198843

          Amusing quote missing due to lack of inspiration!
-------------------------------------------------------------------------------
Newsgroups: sci.chem
From: swo@ausom.oz.au (Stuart Oliver)
Subject: Re: IBM PC chemistry program
Date: Mon, 16 Nov 1992 12:29:39 GMT
Reply-To: swo%ausom.oz@sol.cc.deakin.oz.au
Organization: AUSOM - The Apple Users Society of Melbourne

Re: IBM-PC molecular programs for teaching etc.
It is a fair time since I looked at the area, but a few years ago there were
literally hundreds of such programs available...You may as well save ourself
the effort of recreating one. Incidentally very few seem to have quantitative
agreement with actual facts, not a good example to science students !!
-- 
swo%ausom@sol.cc.deakin.oz.au



Newsgroups: sci.chem,sci.math,sci.physics,sci.bio,misc.education
From: klf@cbnewsi.cb.att.com (karen.l.fenton)
Subject: Re: EDUCATION, MONEY, AND THE FACTS OF LIFE
Organization: AT&T
Distribution: na
Date: Mon, 16 Nov 1992 17:36:52 GMT
Followup-To: s

In article <1992Nov13.181241.9406@athena.mit.edu>, solman@athena.mit.edu (Jason W Solinsky) writes:
> 
> The school boards very rarely are responsible for buying the buildings. That
> leaves the following expenses, building maintenance (electricity, repairs,
> cleaning), administration and school supplies. This is far less than your
> typical service business. School supplies should not be running more than $200
> per child. Administration should apply a multiplier of 1.1 
> (1 administrator for
> every ten teachers), and building maintenance REALLY 
> should not be costing more
> than $300 dollars per child. We are left with a DPE 
> multiplier of approximatelly
> 1.4. I would suggest that the difference between actual spending 
> and this figure
> is entirely waste. Particular in spending on administration 
> and also in other areas.

Actually, these assumptions are way off base.

Our numbers shake out closer to 1 administrator to every 23 teachers, 
and salary/benefit costs of about $5800 per pupil. (This is a
K-12 district.)

In fact, school boards *do* often end up "buying" the building -
for two reasons: either the district is 'growing' and needs to
build new schools, or it's an older district which needs to "remake"
significant portions of its facilities.
One of the big (*BIG*) drivers of the latter has been the enormous
amount of 'up-to-code' changes mandated by legislation dealing
with the needs of special ed students and students and staff with disabilities.
We're constantly enlarging doorways, building ramps, installing
elevators....
Code covering fire alarm systems has changed, we're faced with 
state requirements for removal of underground storage tanks (estimated 
cost of removal is close to $3 million).
There is code requiring each kindergarden room to have its *own*
toilet facility. (Figure 12 schools, 2 kindergarden rooms per
school....$$$$$)

The typical service business is usually not bound by the myriad
requirements with which a public agency gets hit.

Karen
Newsgroups: sci.chem
From: moroney@ramblr.enet.dec.com
Subject: Re: Gold - future Auto Catalyst
Organization: Digital Equipment Corporation
Date: Mon, 16 Nov 1992 20:59:47 GMT

In article <1992Nov16.193403.16355@news.clarkson.edu>, rajat@sunny3.che.clarkson.edu (Rajat Kapoor,P303,2124) writes...
>One of the unfortunate fallouts, IMHO, of the above reaction is that the
>Japanese plan to use Au as one of the active materials for catalytic
>convertors. 
...
>Economically, it makes sense - gold is cheaper today. However, in my
>opinion this is unfortunate. Gold has a charm like no other metal.
>Putting this in ceramic monoliths would make it practically irrecoverable.

I don't think so.  It is economical for junkyards to salvage the platinum-based
catalysts now, why not the gold-based ones when gold is going for about the
same price?  The only potential problem is perhaps separation problems
in recovery since the 'raw material' is likely to be a mixture of gold- and
platinum- (and anything else-) based converters.

Perhaps there will be social problems, people stealing converters due to the
gold that doesn't happen now, due to the 'charm' you mention, but that's
about it.

-Mike
From: muspratt@qut.edu.au
Newsgroups: sci.chem
Subject: SW Molecular Modeller Wanted
Date: 23 Nov 92 17:23:45 EST
Organization: Queensland University of Technology

Has anyone come across the shareware program CHEMICAL FOR WINDOWS 2.1 on an anonymous FTP site? If so, could you please post the site address?

Thanks in advance,

Neil.
From: dtc9h@kelvin.seas.Virginia.EDU (David Thomas Croft)
Newsgroups: sci.chem
Subject: EDUCATION
Date: 23 Nov 92 01:58:29 GMT
Organization: University of Virginia
Originator: dtc9h@kelvin.seas.Virginia.EDU

From murdoch!uvaarpa!darwin.sura.net!wupost!gumby!destroyer!ncar!noao!arizona!lal Sun Nov 22 20:29:35 EST 1992
Article: 8847 of sci.chem
Xref: murdoch sci.math:33819 sci.physics:39444 sci.astro:27186 sci.bio:9670 sci.chem:8847 misc.education:6289
From: hendric@wyatt.ksu.ksu.edu (Richard Hendricks)
Newsgroups: sci.chem,rec.pyrotechnics
Subject: Re: H2O2 Version 2.1
Date: 21 Nov 1992 18:25:37 -0600
Organization: Kansas State University
NNTP-Posting-Host: wyatt.ksu.ksu.edu

xenon@drycas.club.cc.cmu.edu writes:

>In article <1992Nov19.035923.8381@news.acns.nwu.edu>, dmeier@casbah.acns.nwu.edu (Douglas Meier) writes:
>> I asked earlier what the reaction was between H2O2 and flesh (i.e. why the
>> bubbles) and got two responses.  
>> 
>> 1)  It breaks down into H20 and O2, with some O radicals reacting with the
>> skin.
>> 
>> 2)  Oxidation reaction where H2O and CO2 are the gases given off.
>> 
>> Now I know that H2O2 can be an oxidizing agent or a reducing agent, dependent
>> on the conditions, but I don't know which way this reaction occurs under
>> conditions of H2O2 reacting with organic materials.  
>> 
>> Any more suggestions?
>> 

>Whether H2O2 (or amy substance) acts as an oxidant or a reductant depends on
>two things:

>1) The reduction potential of H2O2, and

>2) The reduction potential of the thing it is reacting with.

>See the CRC handbook for a table of reduction potentials.

>H2O2 acts as an oxidizing agent when it reacts with organic materials.

>- x
Well, I used to wonder why h202 reacts the way it does with blood, and through
a little bit of research, turned up this tid-bit.  Seems the body 
manufactures an enzyme designed to breka down h202. has something to do with
the fact that it would be _bad_ to have something so dangerous floating
around in the body. I wouldnt know about just organic materials, though.
just my $2/100 worth.
-richard hendricks
hendric@matt.ksu.ksu.edu
Real men dont need .sigs. :)


Newsgroups: sci.chem
From: smithrs@ucsu.Colorado.EDU (SMITH  RANDALL SCOTT)
Subject: Re: Why Not ? (Re: Ethanol fuel
Organization: University of Colorado, Boulder
Date: Sun, 15 Nov 1992 20:13:46 GMT

In article <4828@equinox.unr.edu> whitbeck@equinox.unr.edu (Michael Whitbeck) writes:
>In article <1992Nov12.204701.18307@news.clarkson.edu> rajat@sun.soe.clarkson.edu (Rajat Kapoor) writes:
>>From article <1992Nov12.163140.17642@netcom.com>, by ckp@netcom.com (Charles Pooley):
>>
>>Also, US farmers may benefit economically ( rather, they hope to )
>>from this venture.  Environmentally, as an oxygenate it makes sense, and
>                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
>>also saves on petroleum...raw material for almost all organics.
>>
>
>Ethanol, as a fuel or fuel additive, contributes to the aldehyde
>emissions in the exhaust. Aldehydes promote an earlier onset of
>photochemical smog and higher levels of ozone and
>peroxynitrates.  If you want to see REALLY severe air pollution
>try any large Brazilian city. This is not intended as a slam
>against Brazil, economics is the driving force for their ethanol
>fuel program; air pollution is part of the price tag.
>
>The present trend to add oxygenated compounds to gasoline *may*
>not make as much sense as it is touted. Undoubtedly in some
>cases it is valid; while in others it may not be valid. Here you
>are trading one pollutant (CO) (and possibly only marginally)
>for others (ozone, NO2, PAN's). Is this beneficial to health?
>-- difficult to say but probably not. Is it cost effective for
>reducing CO? Hardly seems likely compared to incentive programs
>to repair/upgrade old autos or to promote mass trasit.
>

One must also consider the fact that addition of ethanol to hydrocarbon
fuel tends to increase the vapor pressure of the fuel.  Thus, although
10% ethanol will decrease the CO emissions from the engine, it increases
the hydrocarbon emissions from the fuel tank and lines.  In the end, I
agree with Mike.  The most effective method of reducing emissions _overall_
is to provide incentive programs to repair/upgrade old autos, to promote
mass transit, and to develop alternitive energy sources that are _less
polluting_ than those currently available.

Randall Smith
smithrs@ucsu.colorado.edu
From: gtd205a@prism.gatech.EDU (Hody Crouch)
Newsgroups: sci.chem
Subject: Re: Oil Spills
Date: 16 Nov 92 16:29:26 GMT
Organization: Georgia Institute of Technology

In article <1992Nov16.152825.6769@news.clarkson.edu> rajat@sunny1.che.clarkson.edu (Rajat Kapoor,P303,2124) writes:
>
>Maybe, at the initial stages of the spill. Oil can quickly spread over to
>cover large areas of water, theoretically, perhaps to monolayer
>thickness ( volatility of oil and other bulk properties may not
>aquatic life.

The vast majority of the oil that is able to be cleaned up is collected in the 
initial stages of the spill.  I don't know that exact percentages, but I'd 
estimate that the vast majority is cleaned up within a few days.  The
other 6 months is spent cleaning up the relatively small percentage that is 
left.  Unfortunately, it doesn't take much oil to do quite a bit of damage.


-- 
_________________________________________________________________________
Hody Crouch     | Georgia Tech       | Internet: gtd205a@prism.gatech.edu
Chemistry Major | Atlanta, GA 30332  | Snail Mail: 34353 GT Station
________________|____________________|___________________________________
From: James_J_Kowalczyk@cup.portal.com
Newsgroups: sci.chem
Subject: Re: Methylene Dichloride
Date: Thu, 19 Nov 92 19:54:56 PST
Organization: The Portal System (TM)
  <1992Nov18.191622.2603@drycas.club.cc.cmu.edu> <wmy1nwq@rpi.edu>

lordj@vccsouth17.its.rpi.edu (Joel Patrick Lord) writes:
>   Methylene Chloride CH2Cl2 is the active ingredient in paint
>removing compounds.  It isn't pure in any way, and is only really
>useful for removing paint, varnish, or skin.
>
>Joel Lord (lordj@rpi.edu)

I am not sure how commonly methylene chloride is used in paint 
removers, but it will certainly remove paint.

However, the second sentence above is definitely false.
I am not sure what "It isn't pure in any way" refers to, since
methylene chloride can be obtained in highly pure form for
research purposes, where it is an extremely useful solvent for
organic (and organometallic) reactions.

By the way, it does *not* remove skin (though it does tend to dry
skin out by washing away natural oils).

Jim Kowalczyk                       James_J_Kowalczyk@cup.portal.com
Eisai Research Institute
Andover, MA
Newsgroups: sci.chem
From: ae277@yfn.ysu.edu (Stewart Rowe)
Subject: Re: EPA studies
Organization: Youngstown State University/Youngstown Free-Net
Date: Wed, 18 Nov 1992 21:10:59 GMT


Would you go for an 800 number?
 
EPA's "OnLine System" can be reached at 1-800-445-2795.
This is a combined catalog of all EPA's libraries. References 
only, but it can tell you what exists and where to start.
 
Many EPA docs are also available from NTIS.
Newsgroups: sci.chem
From: dnash@uxa.cso.uiuc.edu (Dave Nash)
Subject: Re: GRE Studying Tips?
Organization: University of Illinois at Urbana
Date: Mon, 23 Nov 1992 23:42:43 GMT

In article <009640CE.33820CC0@Msu.oscs.montana.edu> uchpcjv@Msu.oscs.montana.edu writes:
>In article <1992Nov23.213847.11843@news.cs.brandeis.edu>, st891425@pip.cc.brandeis.edu (Andrew Weiskopf) writes:
>
>The "Model" will probably be the most useful tool.  The level of questioning
>as I recall was pretty "zero-order" -- maybe junior level material (?).
>The inorganic/organic parts -- descriptive chemistry -- seemed very
>trivia oriented.  The P-chem part was absurdly easy.  Have fun.
>
>My .02/worth.

Seconded.  If they taught you your organic at least semi-intelligently (i.e., 
start from physical and chemical ideas, then explain why and how certain 
reactions occur, rather than just throwing a barrage of names at you) be 
prepared for a fairly rude surprise come GRE afternoon.  
"Name" reactions up the proverbial wazoo.  The P-chem and analytical/instru-
mental parts seemed more in line with how the material is generally taught
these days.  HOWEVER, if you learned all the subjects reasonably well this
problem is more of a nuisance than a serious obstacle -- you're still in
a position to do well because you understand the reactions involved, rather 
than just having them stashed in short-term memory.  So -- review concepts and
relationships before names and obscure trivia.

Oh yeah, don't burn the midnight oil studying the night before.  It won't help.
The practice manuals are helpful but be prepared for the real thing to be
quite a bit harder.

-- 
David Nash                  | Gradual Student, Chemistry
                            | University of Illinois (Urbana)
(dnash@uxa.cso.uiuc.edu)    | This .sig is made of 100% recycled electrons.
(nash@aries.scs.uiuc.edu)   | No binary trees were killed to make it.
Newsgroups: sci.chem
From: phoenix@cwis.unomaha.edu (Shannon Chris Saltzman)
Subject: Chemistry magazines
Organization: University of Nebraska at Omaha
Date: Wed, 18 Nov 1992 00:30:40 GMT

Are there any chemical ordering magazines avaliable to the general
public? If not why not?
I have had too many friends make bombs and blow themselves away
to try that ! I guess Im just boring.
Thanks and later,

-- 
From the coffee table of MR SHANNON SALTZMAN
"Is doggie heavan kitty hell?"
     Stephanie Phoenix(age 6)
This in everyway represents the authors opinion!!!(take it if ya want)
Newsgroups: sci.chem
From: jaturne@eng.clemson.edu (james turner)
Subject: calorie counting method	
Reply-To: jaturne@eng.clemson.edu
Organization: College of Engineering, Clemson Univ.
Date: Sun, 15 Nov 1992 20:33:38 GMT




I am doing a project, and would like to know if anyone out there knows how the food 
industry determines how many calories are in food items.  Everything I have found
tells how much protien, fats, etc.  I think it should likely be just a bomb calorimeter
and an efficientcy formula for how humans combust fod, but I don't know.  If you have
a refernce, that would be appreciated....


Al Turner
Chemical Engineering
Clemson University

Newsgroups: sci.chem
From: eloranta@jyu.fi (Jussi Eloranta)
Subject: Re: hydrogen peroxide decomposition in human tissues
Organization: University of Jyvaskyla, Finland
Date: Mon, 23 Nov 1992 16:37:24 GMT

In article <1992Nov23.151907.26488@athena.cs.uga.edu> giber@pollux.cs.uga.edu (Carolyn Giberson) writes:
>
>Human tissues contain an enzyme (catalase) which does indeed decompose
>hydrogen peroxide.  Potatoes have a similar enzyme.  We use that
>potato enzyme in a lab on enzyme activity which I would be glad to
>post if there is interest.
>

I've been reading some studies on anti cancer medicines (semiquinones = dokso-
rubisin etc.) lately. Many of the articles state that hydroxyl radicals
are causing damage to tissues. And these hydroxyl radicals come from
decomposition of hydrogen peroxide. Hydroxyl radicals are very reactive
and can cause DNA damage etc. [hydroxyl radicals were detected with "spin
trapping" & EPR]


Jussi

ps. The semiquinone hydroxyl radical generation can go something like:

SQ -> SQ-  (semiquinone radical)
SQ- + O2 -> SQ + O2- (radical)
O2- + O2- + 2H+ -> H2O2 + O2
H2O2 + Fe2+ -> Fe3+ + OH. + OH-


-- 
============================================================================
Jussi Eloranta               Internet(/Bitnet):    ! The ultimate trip is
University of Jyvaskyla,     Jussi.Eloranta@jyu.fi !    death.
Finland                      [130.234.0.1]         !  -- Jim Morrison
Newsgroups: sci.chem
From: st891425@pip.cc.brandeis.edu (Andrew Weiskopf)
Subject: GRE Studying Tips?
Reply-To: st891425@pip.cc.brandeis.edu
Organization: Brandeis University
Date: Mon, 23 Nov 1992 21:38:47 GMT

Well, I've done pretty well on the general exam- but the subject exam is soon
approaching (December 12). So, in preparation, I've dusted off my old 
notebooks, pulled out my texts, and bought a book of GRE "Model" exams.

Studying has been going well, but is there anything that worked especially
well for you (you, being the net-reader)? It's very important (as you can
imagine) that I do well on this test, so your suggestions would be most
appreciated.

-Andrew Weiskopf
 ST891425@pip.cc.brandeis.edu
From: ng4@husc10.harvard.edu (Ho Leung Ng)
Newsgroups: sci.chem
Subject: Re: computers in chem ed
Date: 23 Nov 92 06:44:14 GMT
Article-I.D.: husc10.ng4.722501054


     Here, there has not been much use of computers in the most introductory
chemistry class, ie., general chem. and organic chemistry.  The introd.
biochemistry course just started using SGI workstations for computer labs so
students can have a chance to look at protein structure more closely.  I am
currently taking two courses which use computers intensely, one is a receptor/
ligand class, and the other is a biophysics class where we do molecular
simulations.  We also use SGIs for these classes.  The software we use is
Quanta and CHARMm.
Xref: sparky sci.chem:4656 comp.graphics.avs:924
From: balducci@phenyl.phr.utexas.edu (Renzo Balducci)
Newsgroups: sci.chem,comp.graphics.avs
Subject: AVS and chemistry
Date: 17 Nov 92 20:41:18 GMT
Organization: Univ of Texas - College of Pharmacy

I have very recently "discovered" the existence of the AVS package from
Advanced Visual Systems. It was brought to my attention that this package
is being extensively used (among many other things) for molecular modeling 
and theoretical chemistry applications.

I would appreciate any information regarding current chemical usage of AVS.
I'm particularly interested to relevant literature references and ftp sites of 
chemically related AVS modules. 

	Thank you very much.

-- 
-----------------------------------------------------------------------
Dr. Renzo Balducci			balducci@phenyl.phr.utexas.edu
System Manager				balducci@vax.phr.utexas.edu
College of Pharmacy			balducci@ccwf.cc.utexas.edu 
Univ. of Texas -- Austin, TX 78712	PHR2.210 --- (512)471-4809
-----------------------------------------------------------------------
From: minidis@urz.unibas.ch ( Capt.J.T. Kirk )
Newsgroups: sci.chem
Subject: Anyone knows a book about MOs ?
Date: 19 Nov 92 16:43:01 MET
Organization: University of Basel, Switzerland

Hi,
does anyone know of a book where MOs of heteronuclear moleculs
are described/explained ?
 
All our Prof. can tell us that it is so simple and that you just
have to combine this with that.
So why do they only explain MOs whth simple moleculs e.g. CO2, 
HCCH, but ask us students in test moleculs such as Cl-(CC)3-Cl or
(N2)2 ?

Anyway, if someone knows a good book about this subject it would
be greatly appreciated.

-- 
Alexander                                <minidis@urz.unibas.ch>
----------------------------------------------------------------
-- Scotty, beam me up, there`s no intelligent life down here! --
-- (Capt. J.T. Kirk, USS Enterprise)                          --
----------------------------------------------------------------
From: whitbeck@equinox.unr.edu (Michael Whitbeck)
Newsgroups: sci.chem
Subject: Re: Oil Spills
Date: 18 Nov 92 01:49:34 GMT
Organization: University of Nevada, Reno

In article <92322.023034KRK4@psuvm.psu.edu> KRK4@psuvm.psu.edu (Kyle R. Krom) writes:
:
:  As the original poster, I think I should clarify ...
:
:  Obviously, the hardest part of cleaning up the oil at this point is
:  the oil washed up on shore, but if it is easily retrieved from the
:  water's surface, as some have claimed, then it should not necessarily
:  be able to make it to the shore.  Let me put it like this: if a spill
:  were to occur in the middle of the ocean, could it be entirely (or
:  even mostly) cleaned up?  I should also say in response to certain
:  replies so far that:
:
:      1.   Oil molecules, being mostly alkanes, having an attraction
:           for water molecules is a novel concept for me.  Are there
:           perhaps specific additives causing this?

I suppose a distinction should be made between commercial oil
products (e.g. light lube oil) and crude oil. I guess most folk
assumed you meant crude- most often associated with major spills.

In this case (crude oil) some of the oil will undergo oxidation
(there may be some already there? any comments?). The oxidized
portion can provide the polarity necessary to increase
interaction with water. (bacteria, O2 and sunlight start
degrading some of the oil)

However, even a pure simple alkane has finite aqueous
solubility. Methane for instance is as about as soluble in pure
water as is O2.

:      2.   If emulsion form, I would have thought that a mixture of
:           oil (which floats on water) , water, and air would float
:           rather than sink.  If not, then why not?

Some oils are denser than water. I should imagine bunker fuels
fall into this category. Anyone have some specifics on this?

:      3.   If oil is able to pass by a floating retainer just because
:           it thins out to monolayer thickness, then surely a float
:           which extends a few feet under the surface would prevent
:           this loss?

The sea is not a very considerate surface.... waves!
A monolayer sheen can still be
dispersed/solubilized/micellized(I suspect) by application of
surfactants.


:
:   I don't mean to be a pain in the neck, but I'm serious about this.

A lot of people are! I would expect that a literature search
on the library of congress (via gopher say) would generate a
ton of references. I know a lot has been published on oil spills
over the years.

You might try contacting the USGS and US Coast Guard- their PR
people may have free bulletins and info sheets. If you are
REALLY serious do what all good scientists do-------

visit the library! After all any idiot can post here :-)
[I know I do]

Mike
Xref: sparky sci.chem:4732 comp.graphics.avs:937