aspuru-list October 2010

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19 participants
66 discussions

[Aspuru-Guzik group list] [qip] Tuesday October 5

by Edward Farhi

Dear Quanta We will meet tomorrow at 11:00. We will have a guest appearance by MIT's John Bush who will describe his work. Best, Eddie ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Edward Farhi Cecil and Ida Green Professor of Physics Director Center for Theoretical Physics Massachusetts Institute of Technology 6-300 Cambridge MA 02139 617 253 4871 ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

13 years, 7 months

[Aspuru-Guzik group list] Computational side project opportunity.

by Alan Aspuru-Guzik

Dear graduate students and postdocs, I talked on Friday to Suzanne Walker, a member of our department http://www.chem.harvard.edu/groups/walker/index.html She told me about a *chemical reactivity* project that involves inhibitors that her lab is exploring for a protein called OGT (If you search OGT in the protein databank you get an idea). They have ~35 modified inhibitors and docking calculations. What they want to know is based on the quantum chemistry of the molecule alone, how reactive is a C=0 moiety. If too reactive, it reacts with lysines across the protein, if not that reactive, it doesn't react with the inhibitor at the active site. This probably would require calculating properties such as natural bond-order analysis, electron localization function (?), Fukui orbitals, or the like, to see if we can correlate reactivity with actual "descriptors" that we have from quantum chemistry. The molecule size is ~4 heteroatom rings, not that different from our screensaver molecules. If anybody is interested in this task as a side project, let me know. Carlos Amador is interested in helping from Mexico, but I think we need an additional local person. The Walker group postdoc is a very enthusiastic person. Some of these projects have been benefitial to some group memberes (eg. Leslie or Dmitrij) but can take some time. The point is that they think this is of high impact, if comp. chem. can help correlate activity, as potentially we could help design a strong inhibitor with electronic structure. This is the first inhibitor (that she knows of) that reacts *twice* with the protein, effectively "zipping" the reactive site. The protein is apparently quite important biologically and therefore there is a candidate molecule they found that is already being marketed as a drug, if I understood correctly. Depending if there are people interested (or not) I will decide if we take up this challenge. It would involve as you see, some tools that we have been using for other projects, e.g. SERS or screensaver. Best, Alan Alán Aspuru-Guzik | Associate Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu

13 years, 7 months

[Aspuru-Guzik group list] CM rumor mill resurrection

by Semion Saikin

For those who search faculty jobs in physics, I've just noticed that the rumor mill website is alive http://cmamorumor.wikispaces.com/JobPostings2010 Semion

13 years, 7 months

[Aspuru-Guzik group list] for NVIDIA funs

by Semion Saikin

http://www.nvidiasettlement.com/

13 years, 7 months

[Aspuru-Guzik group list] visitors next week

by Anna B. Shin

Dear Group, Just a heads up on the visitors next week: Petra Scudo & Roberto Fusco from ENI (an Italian oil company) are interested in the screensaver project. They will be meeting w/ Alan Monday afternoon. Dr. Rolando Somma from LANL will be here most of next week. I believe Sergio is group host. Thanks, Anna Anna B. Shin Laboratory Administrator | Aspuru-Guzik Research Group Department of Chemistry and Chemical Biology | Harvard University 12 Oxford Street | Cambridge, MA 02138 617.496.9964 office | 617.694.9879 cell | 617.496.9411 fax http://aspuru.chem.harvard.edu/

13 years, 7 months

[Aspuru-Guzik group list] Symposium in honor of Rick Heller.

by Alan Aspuru-Guzik

Dear Group Members, If you wish to attend the symposium in honor of Rick Heller, let me know. Happy to pay registration as long as you present a poster. Let me know, Alan http://www.cfa.harvard.edu/itamp/WavepacketsChaos&Scattering.html Alán Aspuru-Guzik | Associate Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu

13 years, 7 months

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aspuru-list October 2010