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Archive for March, 2009

Building Parallel Abinit 5.6.x With OpenMPI 1.2.x (And NOT OpenMPI 1.3.x) From Sources In Ubuntu 8.x – iofn1.F90 Problem Solved

Wednesday, March 25th, 2009

This post is an update to my previous post on building Abinit with OpenMPI in Ubuntu, with this post providing a workaround (solution?) to a run-benign but ultimately thoroughly aggravating issue with starting calculations in the abinip parallel build.

The description of the procedure, and the problem in the OpenMPI 1.3.x build, is as taken from the previous page (repeated so that the error makes its way and embeds itself a little deeper into the search engines).

To run parallel Abinit on a multi-processor box (that is, SMP.  The actual multi-node cluster setup is in progress), the command is SUPPOSED to be follows:

mpirun -np N /opt/etsf/abinit/5.6/bin/abinip < input.file >& output

Where N is the number of processors.  For mpirun, you need to specify the full path to the executable (which, for the build above, is as Abinit installs abinip when the build occurs in the /opt directory).  The input.file specification is as per the Abinit users manual so I won’t go into it here. You will also be asked to supply your password because I’ve done nothing to the setup of ssh (you are, in effect, logging into your machine to run the MPI calculation).

Now, when the above is run, this is the error that I get:

abinit : nproc,me=           4           0
ABINIT

Give name for formatted input file:
At line 127 of file iofn1.F90 (unit = 5, file = ’stdin’)
Fortran runtime error: End of file
abinit : nproc,me=           4           1
abinit : nproc,me=           4           2
abinit : nproc,me=           4           3
————————————————————————–
mpirun has exited due to process rank 0 with PID 7131 on
node terahertz-desktop exiting without calling “finalize”. This may
have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
————————————————————————–

What is supposed to happen is that the input.file file lists the files that Abinit requires to perform the run and provides these files by name one-at-a-time as Abinit requests them upon start-up.  For some reason, the input.file file is not being read properly or is not being read at all before the job crashes.  Oddities noted in the above order of the output include

(1) the abinit : nproc,me= values are not grouped above the “Give name for formatted input file:” <- Abinit does not appear to be trying to read the text from the nproc,me lines as actual input data, as you have to provide all of the files before Abinit will crash with a wrong file name.

(2) At line 127 of file iofn1.F90 <- this is an Abinit file that is responsible for reading the contents of input.files.  So, is the problem with this fine in Abinit? Well…

(3) The serial build of Abinit (abinis) runs just fine with input.file <- which leads me to conclude that the problem is mpirun-related.  I hope to resolve this (I’m sure it will be trivial) and post my error accordingly.

What’s the work-around?  Simple.  Copy the contents of the input.file file (literally Crtl+C with the text selected) and paste it after running this command:

mpirun -np N /opt/etsf/abinit/5.6/bin/abinip

Abinit will ask for the files in order AND your Crtl+C includes the carriage returns at the end of each line, so you are effectively feeding Abinit the same content it would read from the input.file file if, in fact, it was capable of reading the input.file file.

After considerable searching for NOT the error I was having with Abinit, I discovered the following thread [Post 1, Post 2, Post 3, Post 4, Post 5, Post 6] in the OpenMPI Users Mailing List (see?  Once these lists get populated with enough content, you’re bound to find just about everything).  This doesn’t directly address the problem (the problem is related but different, the origin of the problem is the same, and googling “OpenMPI” and “stdin” was what brought it to my attention).

The solution to the problem above is to build Open-MPI 1.2.x instead of Open-MPI 1.3.x.

NOTE: If, after building Open-MPI 1.2.x, you receive the following error the first time you run mpirun:

mpirun: error while loading shared libraries: libopen-rte.so.0: cannot open shared object file: No such file or directory

Simply type the following:

sudo ldconfig

To make the proper links to libopen-rte and associated libraries.  From the man page

ldconfig creates the necessary links and cache to the most recent shared libraries found in the directories specified on the command line, in the file /etc/ld.so.conf, and in the trusted directories (/lib and /usr/lib). The cache is used by the run-time linker, ld.so or ld-linux.so. ldconfig checks the header and filenames of the libraries it encounters when determining which versions should have their links updated.

The stdin problem, I think, may remain in the entire 1.3.x build series as, and it’s not a great piece of deduction, the fix is reported in the trunk for 1.4.1 (not being big on alpha/beta testing and wanting to get Abinit running more than wanting a final answer to this problem, I did not try installing the trunk build and testing accordingly), although I have no idea how quickly things happen in OpenMPI development.

Long-story-short, Abinit 5.6.5 and OpenMPI 1.2.x works just fine at the READ *.files step and, most importantly, Abinit runs can now be properly scripted to run without my having to be by the machine to copy+paste the contents of the *.files file.

www.somewhereville.com/?p=384
www.abinit.org
www.open-mpi.org
www.ubuntu.com
www.open-mpi.org/software/ompi/v1.3
en.wikipedia.org/wiki/Symmetric_multiprocessing
www.open-mpi.org/community/lists/users/2008/12/7520.php
www.open-mpi.org/community/lists/users/2008/12/7522.php
www.open-mpi.org/community/lists/users/2008/12/7531.php
www.open-mpi.org/community/lists/users/2008/12/7536.php
www.open-mpi.org/community/lists/users/2008/12/7539.php
www.open-mpi.org/community/lists/users/2008/12/7537.php
www.open-mpi.org/community/lists/ompi.php
www.google.com
www.open-mpi.org/software/ompi/v1.2/
linux.die.net/man/8/ldconfig
www.open-mpi.org/nightly/trunk

The Inelastic Neutron Scattering Spectrum Of Nicotinic Acid And Its Assignment By Solid-State Density Functional Theory

Tuesday, March 24th, 2009

Accepted in Chemical Physics Letters.  What began as a reasonably straightforward inelastic neutron scattering (INS) assignment was expanded upon reviewer request to include an analysis of the potential for in-cell nicotinic acid (or niacin, depending on who you ask.   Not to be confused with this Niacin, which would be another post altogether) prototropic tautomerization (technically, one might consider this just proton migration along the chain of the nicotinic acid molecules in the solid-state, which might just be more supported as, providing the punch line early, proton migration does not seem to occur in this system), a point that was mentioned in the paper as a possibility within the crystal cell but not originally examined as part of the spectral assignment.   In the crystal cell picture shown below, tautomerization would result in proton H5 migrating to N’, yielding a chain (if it propagated down the entire one-dimensional chain of nicotinic acid molecules in the solid-state) of zwitterions (molecules with both positive and negative charges on the covalent framework).   Anyone with experience in the solid-state study of amino acids knows that zwitterions are not only stable species in the solid-state, but they can also the dominant species in the solid-state, as ionic interactions and the dipole alignment that results from the alignment of, in this case, zwitterions, can yield greater stability than the neutral species, where only hydrogen bonding and dispersions forces occur in the crystal packing arrangement.

The inelastic neutron scattering assignment by solid-state density functional theory (DFT) strongly supports that, at the 25 K temperature of the neutron experiment, the crystal cell is of the neutral, non-zwitterionic form (as shown below, which labels the possible arrangements of hydrogens in the Z=4 crystal cell).  Furthermore, despite the existence of several potentially stable proton arrangements in the crystal cell (the three additional forms shown below), the nicotinic acid crystal cell seems to prefer the neutral form even through room temperature.  Fortunately, previous studies using other spectroscopic methods seem to agree.  As has been the case for the vast majority of all of the previous INS studies, the solid-state DFT calculations were performed with DMol3 and the INS simulated spectra generated with Dr. A. J. Ramirez-Cuesta’s most excellent aClimax program.

As is often the case when a competent reviewer serves you a critical analysis of your submitted work, the final result is all the better for it.

Matthew R. Hudson, Damian G. Allis, and Bruce S. Hudson

Department of Chemistry, 1-014 Center for Science and Technology, Syracuse University, Syracuse, NY 13244-4100, USA

Keywords: nicotinic acid, niacin, vitamin B3, inelastic neutron scattering spectroscopy, solid-state density functional theory

Abstract: The 25 K inelastic neutron scattering (INS) spectrum of nicotinic acid has been measured and assigned by solid-state density functional theory (DFT). Vibrational mode energies involving the carboxylic acid proton are found to be significantly altered due to intermolecular hydrogen-bonding. There is good overall agreement between experiment and simulation in all regions of the spectrum, with identified deviations considered in detail by spectral region: phonon (25 – 300 cm-1), molecular (300 – 1600 cm-1), and high-frequency (>2000 cm-1). The relative energies, geometries, and vibrational spectra associated with hypothesized tautomerization in the solid-state have also been investigated.

www.elsevier.com/locate/cplett
en.wikipedia.org/wiki/Inelastic_neutron_scattering
en.wikipedia.org/wiki/Nicotinic_acid
en.wikipedia.org/wiki/Niacin
www.niacinb3.com
en.wikipedia.org/wiki/Tautomerization
en.wikipedia.org/wiki/Zwitterion
en.wikipedia.org/wiki/Amino_acids
en.wikipedia.org/wiki/Density_functional_theory
chemistry.syr.edu
www.syr.edu
www.isis.rl.ac.uk/MolecularSpectroscopy/aclimax/
accelrys.com/products/materials-studio/modules/dmol3.html

Syracuse Astronomical Society President’s Message For March, 2009 – The Messier Marathon Edition

Tuesday, March 24th, 2009

A repost of the original at the Syracuse Astronomical Society website with a brief overview of our upcoming (weather-permitting) Messier Marathon.

Greetings Fellow Astrophiles!

This newsletter comes to you after a short run within the last ten days of almost perfect viewing conditions (ignoring the cold, of course, with the Vesper air reaching the high teens for long durations on a few occasions). We are now officially entering the SAS viewing season, with scheduled New Moon Public Viewing sessions until November (we will see how that plays out) and, we hope, many dark, clear nights in between.

The First Few “Unofficial” 2009 Sessions

The beginning of the viewing year at Darling Hill began this past March 13th, with Observatory Directory Ray Dague and I braving the Vesper elevation and residual ice at the driveway base to check the location and attempt some viewing on what turned out to be a crystal clear night. Despite all efforts (including an outside climb and feet-on-walls pulling. We undertook quite the comical effort just to put eyepieces in), the frozen Observatory roof decided it was too early to “officially” open. We settled for trusty binoculars, plenty of power for Messier warm-up searches and, high above in Gemini, Comet Lulin (which we had to double-check was not NGC 2420).

Board members frozen as stiff as boards.
From left: J. McMahon, J. Funk, D. Allis, G. Sigworth. Photo by Raymond Dague.

Additional viewing sessions/board meetings (such as the one captured above on March 20th) were just as clear and just as busy (but included an open Observatory roof!), due in no small part to just how infrequently we in CNY are able to make it outside during the winter for any viewing sessions because of both the cold above and, in the case of Darling Hill, driveway accessibility. For those who wanted to keep track, last year had nine scheduled public viewing sessions and only THREE that were clear enough to be productive. We are already well on our way to a record year and only hope that the gas prices remain low to keep the continual driving to Tully as inexpensive as possible. And, speaking of records…

Messier Marathon

Our early April 2008 Messier Marathon at Darling Hill was a complete overcast wash, with two hours of patience revealing three stars (we used the time to talk about gear, which itself is never a bad thing). It would be difficult to imagine a worse situation that didn’t include precipitation. With cautious optimism for the weekend, we now print out check lists and list object pages in our favorite star charts for MM-2009.

A Brief Overview

We are often visited at the Hill by people who may have heard of the “Mn” designation for an object in the Night Sky but do not know specifically what it refers to. If you’re learning about Messier objects in the context of a website post about the Marathon, then you may think the Marathon to be some kind of celestial relay race between fuzzy patches. Briefly, here are the 5 W-H’s about Messier and the Marathon.

Courtesy Thierry Lombry, www.astrosurf.com/lombry.

Who: The marathon owes its existence to Charles Messier who, by all accounts (and to the best of my google efforts), never engaged in what he would have simply referred to as “The Me Marathon.” Messier was a famed French comet hunter (the search for comets in the 17th and 18th centuries was THE original “Space Race,” as such discoveries were sure to bring fame and prestige) who, with his assistant Pierre Méchain, catalogued what we know today as the Messier Objects specifically because he wanted to avoid these confusing objects in his cometary searches. Yes, the man who dedicated his life to finding comets is now best known for the catalogue of non-comets he generated. C’est la vie.

What: The Messier Objects are simply a collection of clusters, nebulae, and galaxies that are visible through binoculars and low-power telescopes (and some are naked-eye objects). In effect, they are a collection of the “closest of the bright objects” that one might confuse with a comet, with the “closest/brightest” set including clusters and nebulae within the Milky Way and many galaxies far beyond our spiral arms. As massive, distant, and bright objects, they are stationary in the sky, making them easy for Messier to catalogue in his comet hunting efforts and, for us, making them useful guide posts both for their identification from Constellation markers and for the identification of far fainter objects based on proximity. There are 110 counted Messier Objects but, according to Pierre Méchain himself, only 109 actual objects, as M101 and M102 (the Pinwheel Galaxy) are the result of double-counting (on the bright side, when you’ve found it once, you’ve found it twice!). While the majority of the list goes back to Messier’s time, the last object added, M110, was included in 1960.

Charles Messier (1730 – 1817). Click HERE for more info.

Covering the second important “what,” the Messier Marathon is simply a fun way to see how well you know the “photons in your neighborhood… the ones you don’t know you see each night.”

Where: Up! Well, more specifically, up in the Northern Hemisphere. As a French astronomer, Messier’s catalogue contains only objects observable from his Observatory. Accordingly, all 110 objects are visible from Northern Latitudes. That means that (1) a multitude of objects in the Southern Hemisphere that WOULD have made the Messier list are not included because he simply could not point his scope into the ground to look at them and (2) those in the Southern Hemisphere do not engage in Messier Marathons as much as they engage in Messier Sprints, as they have fewer objects to identify (and, the further South they are, the shorter their list is).

The Pinwheel Galaxy (M101 – 102)

When: Members of the Messier list grace our skies all year, with nearly every Constellation visible in the Northern Hemisphere hosting at least one object. Only two things in the Night Sky can obscure Messier objects. The first of these is “whatever else you want to see” that keeps you from looking for the Messiers. The second is the Moon, which can, in fact, obscure the Messier objects considerably (those that are naked-eye Messiers then require binoculars to see, those that are binocular Messiers then require either patience or higher power).

There is one reasonably broad “sweet spot” in the calendar year during which it is POSSIBLE to see every Messier object, with the rotation of the Earth responsible for bringing the entire list to your tripod. This is, of course, only possible because clouds, the irregularity of the horizon (such as our trees to the South and Syracuse to our North), and your ability to remain awake all factor considerably in your success. This time of year is mid-March through early April.

Why: For the reason for the catalogue, see the “What.” For the reason for the Marathon, well, why not? Despite some criticism of the Marathon you can find online, the Marathon provides a way for amateur astronomers to test their memorization of positions in the Night Sky and, important to those of us in CNY, pull out our optics and dust off our notebooks after two or three winter months of missed practice. Again, the Messiers are not simply a set of goals for an observing session, they are invaluable tools as guide posts for the identification of other objects. If the Constellations are “feet” in an astronomical ruler, their associated stars and the nearby Messier Objects serve as the “inches.”

How: An experienced Messier hunter can find the complete set of objects in a pair of 10×50 binoculars. As the goal to some Marathoners is “quantity, not quality,” a low-power pair of binoculars are best for both speed and movement (although your neck will begin to object to objects at your zenith). If I may sneak in a “tortoise and hare” comparison, there’s nothing wrong with finding 20 objects and enjoying the view. You have ALL YEAR to complete your Marathon. They’re not going anywhere!

For the CNY SAS Members: If your goal is to spend from 8:00 pm to midnight outside, your best luck with Messier hunting by binoculars (that is, listing objects that will result in the least amount of neck fatigue) will find you pointing to the south to Orion (M42, M43, M78), Taurus (home of the naked-eye Pleiades, M45, and the Crab Nebula, M1), Canis Major (home of Sirius, the brightest star in the night sky, and M41), Puppis (just to the left of Canis Major and home to M46, M47, M93), and Leo (far to your Southeast, home of M65, M66, and M96).

The North provides a plethora of objects as well, but the glow from Syracuse makes observing a bit more problematic. The Andromeda Galaxy and its Messier companions (M31, M32, M110) in Cassiopeia and the Dumbell Nebula (M76) and Triangulum Galaxy (M33) in Triangulum disappear quite quickly from view after 8:00 pm behind our high northwest tree line, so come early if you want to see them! Waiting out the tree line to our northeast (after about 9:30 pm), Ursa Major and Canes Venatici mark the locations of (from west to east) M82, M81, M108, M97, M109, M40, M106, M101, M51, M63, M94, and M3. As you can see, with limited fatigue on your neck in a pair of handheld binoculars, you can do a considerable amount of checking-off of the Messier objects in very short order and still go to sleep on schedule. I will have my trusty 6″ Newtonian “Stu-Special” in tow, and I’m sure several others will have scopes to complement the Observatory Cave if the weather holds out. Online lists and sky charts abound, but I assume any astronomy book you have will contain sky charts and Messier locations. Don’t forget a red flashlight.

For those who missed them the first time, you might have a chance to see the Andromeda galaxy and her companions again before 6:30 am. For the hardcore observers, you might even be able to cross them off your list twice, although the tree line to our northeast will likely make it quite difficult. We may have to move the party to higher ground!

For more info on the Marathon and Viewing Tips, see www.avastronomyclub.org/observing/messier/marathon_tips.htm and www.robhawley.net/mm/, or simply google “Messier Marathon.”

Space is the place,
Damian Allis, Ph.D.
sas@somewhereville.com

Links Used Above (Subject To Web Changes)

en.wikipedia.org/wiki/New_Moon
www.daguelaw.com
en.wikipedia.org/wiki/Gemini_(constellation)
en.wikipedia.org/wiki/C/2007_N3
seds.org/~spider/ngc/ngc.cgi?2420
en.wikipedia.org/wiki/Tully_(town),_New_York
seds.lpl.arizona.edu/messier/Xtra/marathon/marathon.html
en.wikipedia.org/wiki/Messier_marathon
en.wikipedia.org/wiki/Charles_Messier
en.wikipedia.org/wiki/Pierre_Mechain
en.wikipedia.org/wiki/Messier_object
en.wikipedia.org/wiki/Binoculars
en.wikipedia.org/wiki/Telescopes
en.wikipedia.org/wiki/Milky_Way
en.wikipedia.org/wiki/Constellation
en.wikipedia.org/wiki/Messier_110
en.wikipedia.org/wiki/Northern_hemisphere
en.wikipedia.org/wiki/Southern_Hemisphere
en.wikipedia.org/wiki/Moon
en.wikipedia.org/wiki/Messier_marathon#Criticism_of_Messier_Marathons
en.wikipedia.org/wiki/Zenith
www.syracuse.ny.us
www.skymaps.com/downloads.html
www.avastronomyclub.org/observing/messier/marathon_tips.htm
www.robhawley.net/mm

Grove Havener At Coleman’s Irish Pub, 6 March 2009

Tuesday, March 17th, 2009

Top o’ the afternoon to ya, just in time for St. Patrick’s Day.  A fortuitous occurrence above the western skies (relative to my apartment) of Syracuse in the direction of Tipperary Hill (where, for those interested in local trivia, the traffic light has the green on top thanks to the indefatigable efforts of Irish youths in the 1920′s) brings to mind three questions about the most recent (and my first sub’ing) Grove Havener (who’s name, for those interested in local trivia, is taken from an Earth Science teacher at Jamesville-DeWitt) gig at Coleman’s Irish Pub on 6 March 2009:

(1) Will it go ’round in circles?

(2) Will it fly high like a bird up in the sky?

(3) Did we play that Billy Preston cover?

Answers: (1) people were trashed enough by the end of the night that it likely appeared that way, (2) I’d say we hit 60% pure rock-dom, and (3) regrettably, no.

Click on the image for a larger view (pretty cool).

Thanks to my trusty Olympus LS-10, the entire gig did get captured for posterity, with a few pick hits worked up in Garageband (for those interested in the clean-up procedure, slight added Compression and default Speech Enhancer, no bass enhancement, 320 kb MP3) and provided below.  In the interest of explaining the balance on the recording, the LS-10 was sitting 3 feet from my hi-hats (and splashes, they do come out strong) on top of the back of a wall of seats.  The fact that (1) you hear the rest of the band at all and (2) you hear them quite well despite the amps pointing away from the drums means that I clearly did not play hard enough.  I include a drummer-level visual (with Mark’s cheat-sheets, through which several people thumbed in the interest of making requests) from behind an overworked and unprepared set of Pearl Masters Studio BSX’s.

Mark refused to order me a Shirley Temple, “Johnny High Five” didn’t go anywhere, and I did terrible things to a pair of Vater Super Jazz.

Featuring the artistic stylings (the most polite way to describe it after “almost two” rehearsals) of Mark Bell (vocals), Mike Grossman (guitar), Matt Bell (guitar), Andrew Willis (bass), and yours truly (drums and cowbell)…

1. Set 1 – Weezer – Say It Ain’t So (4:10, 9.5 MB)

2. Set 1 – The Black Crowes – Hard To Handle (3:30, 8 MB)

3. Set 2 – The Rolling Stones – Sympathy For The Devil (6:14, 14.3 MB)

4. Set 2 – Pearl Jam – Animal (2:53, 6.6 MB)

5. Set 2 – Young MC – Bust A Move (5:39, 12.9 MB)

6. Set 3 – Duran Duran – Hungry Like The Wolf (4:33, 10.4 MB)

7. Set 3 – Red Hot Chili Peppers – Suck My Kiss (3:53, 8.9 MB)

8. Set 3 – The Killers – All These Things That I’ve Done (4:54, 11.2 MB)

9. Recorded Quote Of The Night (0:04, 220 KB)

And, because they don’t set up kits like that anymore…

en.wikipedia.org/wiki/St._Patrick%27s_Day
www.syracuse.ny.us
en.wikipedia.org/wiki/Tipperary_Hill
www.myspace.com/grovehavener
www.jamesvilledewitt.org
www.colemansirishpub.com
en.wikipedia.org/wiki/Billy_Preston
www.billypreston.net
www.olympusamerica.com
www.olympusamerica.com/cpg_section/product.asp?product=1350
www.apple.com/ilife/garageband
en.wikipedia.org/wiki/MP3
www.pearldrum.com/default.asp
en.wikipedia.org/wiki/Shirley_Temple_cocktail
www.vater.com
www.vater.com/newproducts/product.cfm?M=300

New B12-Insulin-TCII-Insulin Receptor Cover Image For This Month’s ChemMedChem (March 2009)

Sunday, March 15th, 2009

As was the case for the first ChemMedChem December, 2007 cover issue (posted previously), the cover story in this month’s issue is a communication by myself and members and collaborators of the Robert Doyle Group here at Syracuse University.  In this case, the work for the cover image actually went into computational research published in the associated article (instead of just a pretty cover image to complement the associated article, which was the intent of the previous cover).

The image below shows the Transcobalamin II (TCII) protein (in teal ribbons, with a bound cyanocobalamin (B12) shown in red.  The PDB code for this complex is 2BB5) sitting within the surface-accessible fragment of the gigantic insulin receptor (PDB code 2DTG.  The cell membrane would be at the bottom of this image, with the remainder of the complete protein sitting both within the cell membrane and then into the cytoplasm).  Saving the lead-up to this structure generation for the associated published article, this image was created to show one of the most important steps in the Oral Insulin project being worked on in the Doyle Group, with the fact that we know it works making the validity of the image content all the more relevant.  In brief, this figure shows that the TCII/B12-Insulin complex can fit within the insulin receptor such that the insulin molecule can bind to its receptor position on the appropriately described insulin receptor (IR), thereby instigating the cascade of events that leads to cellular glucose uptake.

For a larger view, click on the image.

Like many of the protein structures I render, this image would not have been possible without VMD and MegaPOV, my favorite OSX POV-Ray variant (there’s quite a bit of Photoshop layering as well).  The final layout for the cover is below, which I think would have benefited from the aerial view on the upper left side being shifted slightly to the left to fill out the black square.

According to the ChemMedChem website:

The cover picture shows three views of a vitamin B12-insulin conjugate bound to transcobalamin II, docked in the insulin receptor (IR). This study reveals how the structure of an orally deliverable insulin changes in solution after vitamin B12 conjugation and its effect on IR binding capacity. The results demonstrate that chemical modification of insulin by linking relatively large pendant groups does not interfere with IR recognition. For more details, see the Full Paper by T. J. Fairchild, R. P. Doyle, et al. on p. 421 ff.

To date, the associated work has received some additional linkage, both in the form of inclusion in the Spotlight list in Angew. Chem. Int. Ed. 2009, 48, 2072 – 2073 and, for those looking for a more pop-sci discussion of the applications of the research, New Scientist (Insulin Chewing Gum, 14 January 2009).  PDFs of the associated content are provided here for Angewandte Chemie and New Scientist.

There is a considerable amount of additional computational work being done on this system and the complete B12 pathway for potential use in various other applications.  Stay tuned for next year’s cover.

www3.interscience.wiley.com/journal/110485305/home
www3.interscience.wiley.com/journal/117354609/issue
www.somewhereville.com/?p=103
chemistry.syr.edu/faculty/doyle.html
www.syr.edu
en.wikipedia.org/wiki/Transcobalamin
en.wikipedia.org/wiki/Cyanocobalamin
www.rcsb.org/pdb/home/home.do
www.rcsb.org/pdb/explore/explore.do?structureId=2BB5
en.wikipedia.org/wiki/Insulin_receptor
www.rcsb.org/pdb/explore/explore.do?structureId=2DTG
en.wikipedia.org/wiki/Cytoplasm
en.wikipedia.org/wiki/Insulin
www.ks.uiuc.edu/Research/vmd
megapov.inetart.net
www.apple.com/macosx
www.povray.org
en.wikipedia.org/wiki/Adobe_Photoshop
www3.interscience.wiley.com/journal/122232189/issue
www.newscientist.com/article/dn16413-invention-insulin-chewing-gum.html

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