aspuru-list October 2015

aspuru-list@lists.fas.harvard.edu

20 participants
66 discussions

[Aspuru-Guzik group list] Fwd: job posting from Geoff Wood

by Semion Saikin

-------- Forwarded Message -------- Subject: job posting from Geoff Wood Date: Thu, 29 Oct 2015 14:40:24 +0000 From: Wood, Geoffrey <Geoffrey.Wood(a)pfizer.com> <Geoffrey.Wood(a)pfizer.com> To: ovchinn(a)fas.harvard.edu <ovchinn(a)fas.harvard.edu> <ovchinn(a)fas.harvard.edu> We are looking to hire a computational chemist for a contract position at here to study the properties and stability of crystalline small molecules. This person would be part of the Materials Science group, which is actively involved in drug development activities spanning lead development through to commercialization. This position is based in Groton, Connecticut. Could you distribute to candidates that would fit this position and forward to other colleagues that may have suitable people? Please see our advertisement below for further information. <https://urldefense.proofpoint.com/v2/url?u=http-3A__chc.tbe.taleo.net_chc04…>*http://chc.tbe.taleo.net/chc04/ats/careers/requisition.jsp?org=LANCASTERLABS&cws=1&rid=4218 <https://urldefense.proofpoint.com/v2/url?u=http-3A__chc.tbe.taleo.net_chc04…>* *COMPUTATIONAL MATERIAL SCIENTIST* *Location: Groton, CT* The use of computational approaches to understand the structural properties and performance of new pharmaceutical molecules is a new and exciting area of research. This full-time position will be focused on using the latest computational approaches to determine the properties and stability of crystalline small molecule (Mw<~500) compounds that are new drug candidates. The employee will use a variety of techniques (including matched molecular pair analysis, full interaction maps, solvation energy calculation and hydrogen bonding propensity analyses) to compare and rank new molecules versus existing three-dimensional crystal structures (such as those in the Cambridge Crystallographic Database (CSD)). This will result in recommendations for targeted crystallization experiments and/or modifications to the molecular structure to provide enhanced physical properties and stability of the material in the solid state. In addition, the candidate will use computational methods to predict the morphology of crystalline materials and evaluate interfacial interactions with solvents and excipients. Ideal candidates should be well versed in small molecule crystallography and computational chemistry techniques, and understand the basic concepts of solid form chemistry as applied to pharmaceutical small molecules. A recent graduate with a PhD from a chemistry, physics, materials science or engineering program is likely to be the ideal candidate. Familiarity with some or all of the following computational tools and techniques is needed: - CCDC software applications (such as Mercury, Conquest, & Mogul) - Materials Studio™ - Free energy calculations (in particular solvation energies) - UNIX/LINUX and HPC environments - Scripting languages such as Python or Perl - Data mining, machine learning and management of large data sets - Contemporary DFT methodology (plane-wave and atomic basis sets) - Standard QM chemistry codes (such as Gaussian, qChem, GAMESS-US, cp2k, quantum espresso and VASP) - All-atom molecular dynamics simulations and classical force-fields -- ******************************************** Semion K. Saikin, PhD Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street, Cambridge, MA 02138 email: saykin(a)fas.harvard.edu phone: (619)212-6649 ********************************************

8 years, 5 months

[Aspuru-Guzik group list] Tomorrow 8am - the last minute to fill out ; ) => Group retreat in January - choose between two weekends :)

by Stéphanie Valleau

Hello!!! I promise this is the last spam doodle email!!! If you want to join for an adventure of group building with activities in the snow in the wonders of Harvard Forest for the AAG group retreat please fill out the doodle poll (link copied below below) by tomorrow morning 8am ... otherwise I cannot promise your cars won't turn info pumpkins ;) Stephanie On Thursday, October 29, 2015, Stéphanie Valleau <stephanievalleau(a)gmail.com> wrote: > Hola Chicos y Chicas, > > Please fill out the survey by today (link in email copied below)! We need > to contact the place by tonight to book the house :). > > Muchas gracias!! > > Stephanie > > On Wed, Oct 28, 2015 at 11:12 AM, Stéphanie Valleau < > stephanievalleau(a)gmail.com > <javascript:_e(%7B%7D,'cvml','stephanievalleau(a)gmail.com');>> wrote: > >> Hi everyone, >> >> Thanks to the people who filled in the first doodle. It looks like we are >> under 23 people total who can make it (I count 17 on the initial doodle), >> that is perfect as we have a 23 people limit on the total number of >> participants for the overnight stay. >> >> Please fill in this doodle *within 48 hours* (e.g. during the open house >> tonight ;)) >> >> >> http://doodle.com/poll/9kqtfy3a7ighs39x >> >> to let us know which weekend would be best! >> >> Get ready for some snow rackets and fun hanging out in the *Massachusetts >> winter wonderland**!!* >> >> Cheers, >> Stephanie >> > >

8 years, 5 months

[Aspuru-Guzik group list] Marlon Away Tomorrow

by Marlon Cummings

Dear Team: I will be away tomorrow. Best, Marlon. ----------------- *Marlon G. CummingsLab Manager, Aspuru-Guzik GroupMallinckrodt M136Department of Chemistry and Chemical BiologyHarvard University12 Oxford StreetCambridge, MA 02138617-496-9964617-496-9411 (fax)http://aspuru.chem.harvard.edu/ <http://aspuru.chem.harvard.edu/>*

8 years, 5 months

[Aspuru-Guzik group list] Fill out by today :) => Group retreat in January - choose between two weekends :)

by Stéphanie Valleau

Hola Chicos y Chicas, Please fill out the survey by today (link in email copied below)! We need to contact the place by tonight to book the house :). Muchas gracias!! Stephanie On Wed, Oct 28, 2015 at 11:12 AM, Stéphanie Valleau < stephanievalleau(a)gmail.com> wrote: > Hi everyone, > > Thanks to the people who filled in the first doodle. It looks like we are > under 23 people total who can make it (I count 17 on the initial doodle), > that is perfect as we have a 23 people limit on the total number of > participants for the overnight stay. > > Please fill in this doodle *within 48 hours* (e.g. during the open house > tonight ;)) > > > http://doodle.com/poll/9kqtfy3a7ighs39x > > to let us know which weekend would be best! > > Get ready for some snow rackets and fun hanging out in the *Massachusetts > winter wonderland**!!* > > Cheers, > Stephanie >

8 years, 5 months

[Aspuru-Guzik group list] [qip] Friday at the 30th

by Edward Farhi

Hi Quanta We will have a different schedule this Friday. At 10:30 there is a talk : Anne Broadbent Quantum Homomorphic Encryption for Circuits of Low T-Gate Complexity 10:30am – 12pm, Friday, October 30, 2015 G882 Hewlett (this is in the Stata Center) so we will postpone our group meeting till 3:00 and I hope that Anne will join us. At 1:30 we have a talk by Ashley Montanaro in 6c-442. See you tomorrow. 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

8 years, 5 months

[Aspuru-Guzik group list] photo tonight

by Joey Goodknight

Hey Everyone, Please meet in Pfizer Auditorium at 5pm. We will be taking the picture there. Please also come with a cool molecule or equation to write on the board :) -Joey

8 years, 5 months

[Aspuru-Guzik group list] Siria Away From Office Tomorrow Morning Back At 2 PM

by Siria Serrano

Dear All, Good morning! I will be out of the office tomorrow morning and back at 2 PM. All requests and communication will be addressed then. Regards, Siria -- *Siria Serrano* *Faculty Assistant* *Aspuru-Guzik Group* *Harvard University **Department of Chemistry and Chemical Biology* *12 Oxford St. M 136* *Cambridge, MA 02138* *P:** (617) 496-1716 <%28617%29%20496-1716>** F: **617-496-9411 <617-496-9411>*

8 years, 5 months

[Aspuru-Guzik group list] Group retreat in January - choose between two weekends :)

by Stéphanie Valleau

Hi everyone, Thanks to the people who filled in the first doodle. It looks like we are under 23 people total who can make it (I count 17 on the initial doodle), that is perfect as we have a 23 people limit on the total number of participants for the overnight stay. Please fill in this doodle *within 48 hours* (e.g. during the open house tonight ;)) http://doodle.com/poll/9kqtfy3a7ighs39x to let us know which weekend would be best! Get ready for some snow rackets and fun hanging out in the *Massachusetts winter wonderland**!!* Cheers, Stephanie

8 years, 5 months

[Aspuru-Guzik group list] Excitonics Seminar- Tamar Seideman-Tues. Nov 3, 36-428

by Catherine M Bourgeois

Please post and forward to your groups CENTER FOR EXCITONICS Seminar Series Ultrafast Nanoplasmonics: Toward Coherently Controlled Chemistry at the Time-space Limit November 3, 2015 at 4:30 PM/ RLE Haus 36-428 Tamar Seideman Department of Chemistry, Northwestern University, Illinois [seideman] Electronics has long reached the molecular scale; not only do single-molecule junctions exhibit interesting conduction behaviors that have no analog in macroscopic electronics, they can also be tailored to induce a variety of fascinating dynamical processes in the molecular moiety, with potential applications ranging from new forms of molecular machines and new modes of conduction, to new directions in surface nanochemistry and nanolithography. Nevertheless, the application of light to control molecular motions and electronic transport in junctions may offer advantages, since photonic (by contrast to electronic) sources allow (sub)femtosecond time resolution and tunable phase and polarization properties. One of several challenges, however, is the requirement of coherent light sources that are tightly localized in space. It is here that plasmonics offer an opportunity. In the talk, I will combine plasmonics physics with concepts and tools borrowed from coherent, strong field control of molecular dynamics with two goals in mind. One is to introduce new function into nanoplasmonics, including ultrafast elements and broken symmetry elements. The second is to develop coherent nanoscale sources and apply them to control both mechanical motions and electric transport in the nanoscale. Focusing on the combination with molecules, I will discuss ongoing research on plasmon-exciton interactions in the strong coupling limit. To conclude the talk, I will return to nanoelectronics, and illustrate the application of plasmonics to control of transport in the nanoscale, with a view to ultrafast electric switches. Tamar Seideman is a Dow Chemical Company Professor in Chemistry and a Professor of Physics at Northwestern University. She received a B.Sc. degree (summa cum laude) in 1982 from the Tel-Aviv University, a M.Sc. (summa cum laude) in 1985 from the Weizmann Institute of Science, and a Ph.D. (summa cum laude) in 1990 from the Weizmann Institute of Science. She is a member of the National Academy of Science of Germany, a Fellow of the American Physical Society, a Guggenheim Fellow, a Member of the Willard Gibbs Award Jury, (elected July 2013), a member at large of the Division of the Atomic, Molecular and Optical Physics of the APS, and a member of the Atomic and Molecular Physics Committee of the National Academies. Her research was recognized with numerous international awards and honors, including a Wetson Award (2015-2018), a Mildred Dresselhaus Award for Senior Scientists (2013 first recipient), a Sackelr Award (2011), a senior A. von Humboldt Award (2004-2009), a Weston Award (2007-2009), an Emerson Award (1996-1997), a Wegner Award (1996), a Brener award, a J.F. Kennedy award, a Fulbright Research Award, a Chaim Weizmann Fellowship, the Knesset of Israel Award Prize, a Galilei Distinguished Lecturer Award, and a Windsor Distinguished Lecturer Award. She is the author of 245 refereed publications. Among Seideman's research interests are quantum transport, current-driven nanochemistry and molecular machines; ultrafast nanoplasmonics and information guidance in the nanoscale; approaches to solar energy conversion; coherent control and coherence spectroscopies in isolated molecules and in dissipative media; attosecond science and the interaction of matter with intense laser fields; photomanipulation of external and internal molecular modes; and mathematical method development. The Center For Excitonics Is An Energy Frontier Research Center Funded By The U.S. Department Of Energy, Office Of Science And Office Of Basic Energy Sciences

8 years, 5 months

[Aspuru-Guzik group list] No meeting tomorrow, group photo + open house

by Ian Kivlichan

Hi everyone, Heads up for a cancelled group meeting - my apologies. As before, please take note of the group meeting schedule (here <https://docs.google.com/spreadsheets/d/1LioqdopHr5ZAmn0GaCQwLUTYoU4ZJuvfrMY…>). The group calendar also has group meetings updated through to the end of 2015. We have a group photo at 5 PM tomorrow, followed by the open house at 6 PM in the Department Center! Best, Ian

8 years, 5 months

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aspuru-list October 2015