aspuru-list April 2015

aspuru-list@lists.fas.harvard.edu

28 participants
68 discussions

[Aspuru-Guzik group list] REMINDER: Theochem seminar today, Jeremy Smith, Concepts Of Protein Dynamics In Drug Design

by Adrian Jinich

4:00PM MIT Building 4, Room 163 Prof. Jeremy Smith UT/ Oak Ridge Natl. Lab. Concepts Of Protein Dynamics In Drug Design 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] new cloud forest printer

by Joey Goodknight

Hello Everyone, The Ivy Office printer has been transferred to Cloud Forest with minimal hiccups... You can still find it at reposado.fas.harvard.edu Have a great week! -Joey

9 years

[Aspuru-Guzik group list] soup and salad

by Cynthia M. Chew

Kitchen by the theory couches. Cynthia M. Chew Faculty Assistant | Aspuru-Guzik Research Group Department of Chemistry and Chemical Biology | Harvard University 12 Oxford Street | Mallinckrodt 112 | Cambridge, MA 02138 617.496.1716 office | 617.496.9411 fax http://aspuru.chem.harvard.edu/

9 years

[Aspuru-Guzik group list] [qip] Seminar - Lior Eldar (this Friday)

by Cyril Stark

Dear All, This Friday Lior Eldar (MIT) is giving the qip seminar. Please find title and abstract below. Best wishes, cyril — Title: On Quantum Inapproximability: or Can Entanglement Survive Outside the Fridge? Place: 6C-442 Time: 1:30 (April 17) Abstract: Quantum entanglement is considered to be a very delicate phenomenon that is hard to maintain in the presence of noise, or non-zero temperatures. In recent years however, and motivated by a quest for a quantum analog of the PCP theorem, researches have tried to establish whether or not we can preserve quantum entanglement at constant temperature that is independent of system size. This would imply that any quantum state with energy at most, say 0.05 of the total available energy of the Hamiltonian, would be highly-entangled. However to this date, no such systems were found. Moreover, it became evident that even embedding local Hamiltonians on robust, albeit "non-physical" topologies, namely expanders, does not guarantee entanglement robustness. In this talk, I'll provide indication that such robustness may be possible after all, by showing a local Hamiltonian with the following property of inapproximability: any quantum state that violates a fraction at most 0.05 of all local terms cannot be even approximately simulated by classical circuits whose depth is sub-logarithmic in the number of qubits. In a sense, this implies that even providing a "witness" to the fact that the local Hamiltonian can be "almost" satisfied, requires long-range entanglement. -- Cyril Stark Center for Theoretical Physics Massachusetts Institute of Technology 77 Massachusetts Ave, 6-304 Cambridge, MA 02139, USA _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

9 years

[Aspuru-Guzik group list] Fwd: FW: Excitonics SPRING Progress Reports due APRIL 24

by Alan Aspuru-Guzik

Dear EXCITONICS SUBTEAM. SLIDES NEEDED BY FRIDAY. David Gelbwasser will be collecting the slides for this excitonics report. I need *all* your slides for your report in a Dropbox that David controls by Friday so I can look at them over the weekend. David: Please make sure all excitonics people send you their slides. 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 ---------- Forwarded message ---------- From: Catherine M Bourgeois <cmbourg(a)mit.edu> Date: Tue, Apr 14, 2015 at 9:52 AM Subject: FW: Excitonics SPRING Progress Reports due APRIL 24 To: "excitonics-sp(a)mit.edu" <excitonics-sp(a)mit.edu> Cc: "efrc-faculty(a)mit.edu" <efrc-faculty(a)mit.edu> Dear students and post docs: Just a friendly reminder to upload your progress reports by Friday April 24. Best, Cathy *From:* Catherine M Bourgeois [mailto:cmbourg@mit.edu] *Sent:* Friday, April 3, 2015 11:02 AM *To:* 'excitonics-sp(a)mit.edu' *Cc:* efrc-faculty(a)mit.edu *Subject:* Excitonics SPRING Progress Reports due APRIL 24 To all Excitonics students and postdocs: It's time for the spring progress reports! Each student, postdoc, and researcher (not PI) funded by the center is required to upload a progress report on his/her project to the Excitonics blog, *due Friday, Apr 24*. If you are new to the center, please post a short description and include an image if possible. Excitonics blog link: http://excitonics.mit.edu/network/wp-login.php There are two logins. The first login enters the server and is the same for everyone. PLEASE NOTE: there’s a new password. Username: *wpuser* Password: *exC1ton1C$* The second login enters the blog itself. Please use the same personalized username and password as before. If you are new to the center or can't remember your username or password please contact Cathy Bourgeois: cmbourg(a)MIT.EDU<mailto:cmbourg@MIT.EDU>, for a new account. Please post your recent progress report as a blog entry. *Be sure to highlight any relevant presentations, published papers, or patents.* Instructions: 1. Select 'My blogs' from the top menu, highlight the Excitonics blog, then select 'New post' from the drop down menu that appears. 2. Enter your project title at the top. 3. Enter your accompanying text below that. 4. You can upload an image by selecting 'Add media'. 5. Select 'Progress reports' in the categories menu at lower right. 6. Finally, click on 'Publish' at top right. It is OK to leave the visibility as 'public'. For a style guide, please look at the existing blog posts on the site. If you need to upload links to longer documents such as publications or presentations, select 'Add new' under the Media heading on the dashboard. Please upload your report by the FRIDAY April 24. If you have any questions please contact Cathy or me. Best regards, marc Associate Professor of Electrical Engineering and Computer Science Director of the Center for Excitonics Associate Director, Research Laboratory of Electronics MIT, Room 13-3053 77 Massachusetts Av, Cambridge, MA 02139 baldo(a)mit.edu<mailto:baldo@mit.edu> http://softsemi.mit.edu/ http://www.rle.mit.edu/excitonics/ *---* *Catherine Bourgeois* RLE :: Center for EXcitonics <http://www.rle.mit.edu/excitonics/> [image: rlelogo_top[1]] *77 Massachusetts Ave. Rm: 13-3057* *Cambridge, MA 02139* *P-617-253-0085 <617-253-0085>* *F-617-324-5275 <617-324-5275>*

9 years

[Aspuru-Guzik group list] Excitonics Seminar, Tues Apr 21, 4:30, 36-428

by Catherine M Bourgeois

Please post and forward to your groups _________________ CENTER FOR EXCITONICS Seminar Series Spectroscopy and Topological Phases for Organic Excitons April 21, 2015 at 4:30 PM/ RLE Haus 36-428 Joel Yuen The Research Laboratory of Electronics, Massachusetts Institute of Technology [yuen_001] abstract The understanding and control of energy flow at the nanoscale via exciton dynamics is of fundamental chemical and physical interest, but is also technologically relevant for the design of novel light-harvesting materials. In the first part of my talk, I will explain some of our work designing spectroscopic protocols to understand exciton dynamics under coherent illumination via ultrafast Quantum Process Tomography (QPT), a technique which retrieves the time evolution of the quantum state of excitons via nonlinear spectroscopy (1,2). As an application, I will describe the first ultrafast QPT experiment carried out with the Nelson and Bawendi groups at MIT on a nanotubular J-aggregate system at room temperature. I will also clarify the possible relevance of strongly coupled chromophores in natural light-harvesting under incoherent illumination from sunlight (3). Then, I will proceed to explain how one can in principle distinguish excitonic coherences and their vibrational counterparts in nonlinear spectroscopy (4,5). In the last part of my talk, I will describe current work (6) designing topologically nontrivial phases that robustly and selectively move excitons in particular spatial directions of a molecular crystal, simulating solid state "topologically protected" phenomena like the Quantum Hall Effect, which are robust against material imperfections and static disorder. I will end by presenting our most recent work on creating one-way waveguides of plexcitons (strongly coupled excitons and surface-plasmon polaritons). (1) J. Yuen-Zhou, Jacob J. Krich, Masoud Mohseni, and A. Aspuru-Guzik, Quantum state and process tomography of energy transfer systems via ultrafast spectroscopy, Proc. Nat. Acad. Sci. USA. 108, 43, 17615 (2011). (2) J. Yuen-Zhou, D. Arias, D. Eisele, J. J. Krich, C. Steiner, K. A. Nelson, and A. Aspuru. Guzik, Coherent exciton dynamics in supramolecular light-harvesting nanotubes revealed by ultrafast quantum process tomography, ACS Nano 8 (6) 5527 (2014). (3) I. Kassal, J. Yuen-Zhou, and Saleh Rahim-Keshari, Does coherence enhance transport in photosynthesis, J. Phys. Chem. Lett. 4 (3), 362 (2012). (4) J. Yuen-Zhou, Jacob J. Krich, and A. Aspuru-Guzik, A witness for coherent electronic vs vibronic-only oscillations in ultrafast spectroscopy, J. Chem. Phys. 136, 234501 (2012). (5) A. Johnson, J. Yuen-Zhou, A. Aspuru-Guzik, and J. Krich, Practical witness for electronic coherences, J. Chem. Phys. 141, 244109 (2014). (6) J. Yuen-Zhou, S. Saikin, N. Yao, and A. Aspuru-Guzik, Topologically protected excitons in porphyrin thin films, in press, Nature Materials 13, 1026 (2014). bio Joel Yuen-Zhou got his BSc in 2007 from the MIT, where he worked as a UROP with the late Robert J. Silbey, simulating the absorption spectra of light-harvesting antennae in purple bacteria. He then obtained his PhD in 2012 from Harvard under the supervision of Alán Aspuru-Guzik working on various aspects of time-dependent density functional theory, quantum information, and nonlinear spectroscopy. In 2013, he came back to MIT to work at the Center for Excitonics as the Robert J. Silbey postdoctoral fellow, where he got interested in the connections between excitonic systems and topologically nontrivial phases in condensed matter. He will start his own research group in theoretical chemical physics as an assistant professor at the University of California San Diego in the Department of Chemistry and Biochemistry as of July 2015. 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 Light refreshments

9 years

[Aspuru-Guzik group list] Banana bread in new lab space

by Jennifer Wei

Hi everyone, There's banana bread on top of the microwave in the new lab space looking for a home. Please come and help it out. - Jennifer

9 years

[Aspuru-Guzik group list] [qip] Michael Bremner visit

by Aram Harrow

Dear quanta, Michael Bremner from Sydney will be here in room 6-416 until the end of the week. Come say hello to him there or email him at Michael.Bremner(a)uts.edu.au or email me to find a time to meet him. -aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

9 years

[Aspuru-Guzik group list] Running tomorrow.

by Alan Aspuru-Guzik

Dear group members, Some of us started running (Ryan, Jacob and me) almost everyday at 8.15 AM. (sometimes earlier). If anybody wants to join us here is the info. We start (pretty much daily) at 8.15 AM from Broadway and Prospect (sharp) and go around in a tour that ends in Inman Square. The tour is 3 KM but we aim to go up to 3.5 Km soon. We usually do it at a pace of 5.50-6.15 min/Km and end up having an Iced tea at 1369. Some people have faster (or slower) paces. We could subdivide in faster/slower groups if we are a lot (Turbo-Ian thinks we are slow :)) If anybody is interested, let us know so we can wait for you tomorrow. I think after this, if there is popularity, we can use a Slack channel in the group's aspuru.Slack.com to organize there to avoid any spam or complications. There are days where I travel, others don't show up, etc. but at least we can see in Slack if more than one is interested in the new "tradition" 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] [qip] Fwd: [Theory-seminars] Wednesday 04-15-2015 Henry Yuen: Parallel repetition for entangled games via fast quantum search

by Henry Yuen

Hi Quanta, This is to let people know that I'm giving a talk on parallel repetition of entangled games on Wednesday at 4pm (abstract below). This is joint work with Xiaodi Wu (MIT) and Kai-min Chung (Academia Sinica). If you like quantum games, or uses of quantum information in complexity theory, this topic may be of interest. The talk will be self-contained; no background in parallel repetition or quantum games will be assumed. I hope to see some of you there! Regards, Henry ---------- Forwarded message ---------- From: <calendar(a)csail.mit.edu> Date: Mon, Apr 13, 2015 at 2:22 PM Subject: [Theory-seminars] Wednesday 04-15-2015 Henry Yuen: Parallel repetition for entangled games via fast quantum search To: seminars(a)csail.mit.edu, theory-seminars(a)csail.mit.edu Henry Yuen: Parallel repetition for entangled games via fast quantum search *Host:* Ilya Razenshteyn *Date:* Wednesday, April 15, 2015 *Time:* 4:00 PM to 5:00 PM *Location:* 32-G575 Abstract: We give improved parallel repetition theorems for multiplayer, one-round games with entangled players, when the inputs to the players are uncorrelated. We do so by exploiting a novel connection between communication protocols and quantum parallel repetition, first explored by Chailloux and Scarpa: by taking advantage of fast quantum protocols for distributed search, we show that for this class of games (called free games), the entangled value of the n-fold repetition decays as (1 - eps^{3/2})^{\Omega(n/s)}, where 1 - eps is the entangled value of the original game, and s is the output alphabet size. In contrast, the best known parallel repetition theorem for free games (due to Barak, et al.) in the classical setting is that the n-fold repetition value is bounded by (1 - eps^2)^{\Omega(n/s)}, suggesting the possibility of a separation between the behavior of quantum and classical games under parallel repetition. Our proof takes advantage of the Aaronson-Ambainis quantum search protocol, and a general theorem of Nayak and Salzman that bounds the ability of parties to convey classical messages using two-way quantum communication. Joint work with Kai-Min Chung and Xiaodi Wu. Relevant URL: For more information please contact: Rebecca Yadegar, ryadegar(a)csail.mit.edu _______________________________________________ Theory-seminars mailing list Theory-seminars(a)lists.csail.mit.edu https://lists.csail.mit.edu/mailman/listinfo/theory-seminars _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

9 years

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aspuru-list April 2015