aspuru-list April 2015

aspuru-list@lists.fas.harvard.edu

28 participants
68 discussions

[Aspuru-Guzik group list] lunch spots with Theochem speaker Prof. Jeremy Smith

by Adrian Jinich

Hi Group, Jeremy Smith is giving a Theochem talk this wednesday at 4pm at MIT. Then he'll be visiting Harvard on thursday. If you want to go over to lunch with him, please let me know ASAP so I can sign you up! The title and abstract of his talk are below. best, Adrian Concepts of Protein Dynamics in Drug Design > > *Abstract* > > The design of drugs using protein structures is undergoing a renaissance. > Now, internal motions of proteins have begun to be incorporated into > structure-based drug development. We examine the variety of motions in > proteins, demonstrate entropy-driven vibrational softening on the binding > of a cancer drug to its target and show that inter-domain motion can be > described by the principle of De Gennes Narrowing. Curiously, over the > typical biological lifespan of a protein internal motions remain out of > equilibrium, obeying a self-similar (fractal) time dependence over thirteen > decades in time. Metastability analysis can be used to produce a > thermodynamically rigorous representation of the conformational transitions > involved. Finally, we show how the incorporation of protein dynamics into > virtual high-throughput screening has permitted the successful generation > of lead compounds to combat hypophosphatemia, antibiotic resistance and > thrombosis. > -- Adrian Jinich Aspuru-Guzik Lab Harvard University 12 Oxford Street Cambridge, MA 02138 ajinich(a)fas.harvard.edu http://aspuru.chem.harvard.edu/adrian-jinich/

9 years

[Aspuru-Guzik group list] Teaching fellows for Chem160

by Alan Aspuru-Guzik

Dear group members, I am looking for strong teaching fellows to teach Chem160 next year with Kang-Kuen Ni. If any of those who did it want to repeat, that is practically very useful. If not, enthusiastic students would be great. Contact me cc aspuru.staff i you are interested to make a list of you and then discuss with Kang-Kuen, Alan Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru

9 years

[Aspuru-Guzik group list] Paper & Toner

by Marlon Cummings

Dear group: Moving forward, please contact James (new Siberia) for paper and toner. He has a supply over in his unit. Thanks, Marlon. --------- Marlon G. Cummings Lab Manager, Aspuru-Guzik Group Mallinckrodt M112 Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 617-496-9964 617-496-9411 (fax) http://aspuru.chem.harvard.edu/

9 years

[Aspuru-Guzik group list] Fwd: [CCB_Staff] Power Dip: Friday @ 8:13PM

by Aspuru Lab Email

Please see below. Marlon G. Cummings Begin forwarded message: > Resent-From: <marloncummings(a)chemistry.harvard.edu> > From: "Aloise, Allen" <aloise(a)chemistry.harvard.edu> > Date: April 10, 2015 at 9:13:44 PM EDT > To: #List-CCB-Staff <staff(a)chemistry.harvard.edu>, #List-CCB-Gradstudents <gradstudents(a)chemistry.harvard.edu>, #List-CCB-PostDocs <postdocs(a)chemistry.harvard.edu>, #List-CCB-OtherGradStudents <othergradstudents(a)chemistry.harvard.edu>, #List-CCB-Faculty <faculty(a)chemistry.harvard.edu> > Subject: [CCB_Staff] Power Dip: Friday @ 8:13PM > > Dear CCB Researchers, > > A power dip was reported in the Cambridge science labs at 8:13PM on Friday night. You may wish to check on any equipment or experiments that could have been disrupted or damaged due to this dip. > > Please let Mike Paterno (Sr. Facilities Manager) know if you learn of any damages. > > Best, > Allen > > ****************************************** > Allen Aloise, Ph.D. > Director of Laboratories > Co-Director of Graduate Studies > > Department of Chemistry and Chemical Biology (CCB) > Harvard University > 12 Oxford St. > Cambridge, MA 02138 > > 617-495-4283 (office) > 617-496-5618 (fax) > aloise(a)chemistry.harvard.edu > _______________________________________________ > ccb_staff mailing list > ccb_staff(a)lists.fas.harvard.edu > https://lists.fas.harvard.edu/mailman/listinfo/ccb_staff

9 years

[Aspuru-Guzik group list] (no subject)

by Semion Saikin

Guys, I've just got a box of hard drives from the big office. Stop by my desk if it is yours. Semion -- ******************************************** 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 ********************************************

9 years

[Aspuru-Guzik group list] cool paper

by Stéphanie Valleau

Hi guys, For those of you who met Peter Wolynes, there is this interesting JPC B article http://pubs.acs.org/doi/abs/10.1021/jp407073n (attached pdf also) where he wrote an autobiography! Cheers, Stephanie

9 years

[Aspuru-Guzik group list] [IACS-events] REMINDER: IACS Seminar: "Big Data, Geospatial Computing, and My 2 Cents in an Open Data Economy"--- TODAY!!!!! Friday 4/10 ***NEW TIME*** 12-1PM

by Baker, Natasha

Date: Friday, April 10, 2015 Time: Talk: 12-1pm (lunch will be provided during seminar) Location: Harvard SEAS, Maxwell Dworkin Bldg. Room G115, 33 Oxford Street, Cambridge MA 02138 Speaker: Budhendra Bhaduri, Corporate Research Fellow & Leads the Geographic Information Science and Technology (GIST) group at Oak Ridge National Laboratory Title: Big Data, Geospatial Computing, and My 2 Cents in an Open Data Economy Abstract: In this rapidly urbanizing world, unprecedented rate of population growth is not only mirrored by increasing demand for energy, food, water, and other natural resources, but has detrimental impacts on environmental and human security. Much of our scientific and technological focus has been to ensure a sustainable future with healthy people living on a healthy planet where energy, environment, and mobility interests are simultaneously optimized. Current geoanalytics are limited in dealing with temporal dynamics that describe observed and/or predicted behaviors of entities i.e. physical and socioeconomic processes. With increasing temporal resolution of geographic data, there is a compelling motivation to couple the powerful modeling and analytical capability of a GIS to perform spatial-temporal analysis and visualization on dynamic data streams. However, the challenge in processing large volumes of high-resolution earth observation and simulation data by traditional GIS has been compounded by the drive towards real-time applications and decision support. The ability to observe and measure through direct instrumentation of our environment and infrastructures, from buildings to planet scale, coupled with explosion of data from citizen sensors, brings much promise for capturing the social/behavioral dimension. Additionally, it provides a unique opportunity to manage and increase efficiencies of existing built environments as well as design a more sustainable future. This presentation will explore the intriguing developments in the world of Big Data, geospatial computing, and plausible ways citizens can all become part of the open data economy for advancing science and society. This talk is also part of the Geography Colloquium<http://gis.harvard.edu/events/seminar-series/colloquium> hosted at the Center for Geographic Analysis. Speaker Bio: Dr. Budhendra (Budhu) Bhaduri is a Corporate Research Fellow and leads the Geographic Information Science and Technology (GIST) group at Oak Ridge National Laboratory. He is the founding director of the Oak Ridge Urban Dynamics Institute and holds professorial appointments with the University of Tennessee, Knoxville. His research interests and experience include novel implementation of geospatial science and technology in sustainable development research, including population dynamics, urbanization and watershed impacts, energy resource assessment, and disaster management. He has served on the Mapping Science Committee of the National Academy of Sciences, Geographic Information Science and Applications and on a Strategic Highway Research Program, Expert Task Group of the Transportation Research Board (TRB) of the National Academies. He is a founding member of the U.S. Department of Energy’s Geospatial Sciences Steering Committee and a recipient of the Department’s Outstanding Mentor Award for his dedicated service for developing future workforce for the nation. Free and open to the public. No registration required. *********************** UPCOMING SEMINARS 4/24 Christian Rudder<http://www.okcupid.com/about> (OkCupid) on "<http://www.seas.harvard.edu/calendar/event/82896>Data: A Love Story: How data science, and a great deal of tinkering, created the biggest dating site in the U.S."<http://www.seas.harvard.edu/calendar/event/82896> Click here<https://lists.seas.harvard.edu/mailman/listinfo/iacs-events> to subscribe to our events list. _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events

9 years

[Aspuru-Guzik group list] [qip] Friday

by Edward Farhi

Hi Quanta You will meet tomorrow, Friday, at 11:00 and Elizabeth will tell you about her stuff. I am in New York and am sorry to miss it. ~~Eddie~~ _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

9 years

[Aspuru-Guzik group list] AAG - Moving Offices

by Marlon Cummings

Dear members: Yesterday we were informed that the old Siberia offices will be ready on Monday. So it seems the move will begin next week in 2 phases. We are going to make this easy for those who have to move by providing carts and book bins. We will also assign two group members from each location to be points of contact for this move. Nicolas will be the MCB point person, and Joey will be the Mallinckrodt point person. The occupants of the new Siberia office will comprise of all Samsung, ARPA, PTM (including visitors and undergrads), Zubs, Rapps, Martin, Adrian, Benjamin, Jen, and perhaps a couple others (I cannot find my list). Moving temporarily to MCB will be Excitonics and Quantum members. I will give those names to Joey later (can't find my list -- :). Again, it only sounds bad, but it's not. Facilities will be around to provide any assistance needed. More later, Marlon. -------- Marlon G. Cummings Lab Manager, Aspuru-Guzik Group Mallinckrodt M112 Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 617-496-9964 617-496-9411 (fax) http://aspuru.chem.harvard.edu/

9 years

[Aspuru-Guzik group list] individual meetings with TheoChem speaker, Prof. Jeremy Smith

by Adrian Jinich

hi Group, Next week's TheoChem speaker is none other than Prof. Jeremy Smith, from Oak Ridge Natl. Lab. His title talk and abstract are below. If you are interested in a 1 on 1 meeting with him, shoot me an email ASAP please. all the best, Adrian Concepts of Protein Dynamics in Drug Design *Abstract* The design of drugs using protein structures is undergoing a renaissance. Now, internal motions of proteins have begun to be incorporated into structure-based drug development. We examine the variety of motions in proteins, demonstrate entropy-driven vibrational softening on the binding of a cancer drug to its target and show that inter-domain motion can be described by the principle of De Gennes Narrowing. Curiously, over the typical biological lifespan of a protein internal motions remain out of equilibrium, obeying a self-similar (fractal) time dependence over thirteen decades in time. Metastability analysis can be used to produce a thermodynamically rigorous representation of the conformational transitions involved. Finally, we show how the incorporation of protein dynamics into virtual high-throughput screening has permitted the successful generation of lead compounds to combat hypophosphatemia, antibiotic resistance and thrombosis. -- Adrian Jinich Aspuru-Guzik Lab Harvard University 12 Oxford Street Cambridge, MA 02138 ajinich(a)fas.harvard.edu http://aspuru.chem.harvard.edu/adrian-jinich/

9 years

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aspuru-list April 2015