aspuru-list February 2011

aspuru-list@lists.fas.harvard.edu

24 participants
69 discussions

[Aspuru-Guzik group list] Prof. Ulrich Hansmann visit 02/17

by Johannes Hachmann

Hi everybody, Prof. Ulrich Hansmann (http://www.phy.mtu.edu/faculty/Hansmann.html) will be visiting the Boston area to give a talk as part of the shared Harvard/MIT/BU theoretical chemistry seminar series. Prof. Hansmann will be visiting the Harvard campus on Thursday, Feb. 17 (until about 4pm). Please let me know if you are available and interested in meeting with him for 30-60 min, and we will do our best to accommodate your schedule. Ideally we should get a slot for the Aspuru-Guzik students and postdocs. The seminar will be on Wednesday, Feb. 16, 4:00pm in MIT 56-154, the abstract is attached at the bottom. Best regards, Johannes ----------------------------------------------- Dr. Johannes Hachmann Postdoctoral Fellow Aspuru-Guzik Research Group Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 USA eMail: jh(a)chemistry.harvard.edu ----------------------------------------------- Probing proteins with computer simulations Ulrich H.E. Hansmann Department of Physics, Michigan Technological University, Houghton, MI 49931-1295, USA http://www.phy.mtu.edu/biophys/ Abstract Rational drug design or the pathology of amyloid diseases are only two problems whose solution requires a detailed knowledge of the relation between chemical composition and structure/function of proteins. Despite decades of research, both experimental and computational, this relationship is still only partially understood. There is a need for developing reliable computational tools that allow one to understand folding and interaction of proteins from the physical interactions between the atoms within a protein, and between the protein and the surrounding environment. Complementing experiments such tools can enable new insight into the molecular machinery of cells. Unfortunately, the complex form of the forces within and between proteins leads to a rough energy landscape with a large number of local minima acting as traps. The resulting difficulties in sampling the energy landscape increase exponentially with the size of the system. Remarkable progress has been made over the last decade in overcoming this sampling-problem. Examples are generalized-ensemble and replica exchange techniques developed by us and others. However, these methods and algorithms need to be advanced further to allow detailed description of fundamental processes of protein folding, aggregation and interaction in a cell. I will describe our recent progress and discuss some applications. Professor Hansmann received his MA in Philosophy, "Diplom" (equivalent to a MS) and PhD in Physics from the Freie Universitaet Berlin at Berlin, Germany. Presently he is Professor in the Department of Physics at Michigan Technological University, Houghton, MI. From 2005-2007 he held an additional appointment as head of the "Computational Biology and Biophysics" group in the John von Neumann Institute for Computing (Germany's premier supercomputer center). In 2008 Dr. Hansmann was inducted as a Fellow of the American Physical Society. Dr. Hansmann leads an active research program in areas of development of global optimization techniques and modeling of biomolecular and complex systems. His work is supported by both National Science Foundation and the National Institutes of Health. Since 2006 he organizes a series of annual workshops "From Computational Biophysics to Systems Biology".

13 years, 2 months

[Aspuru-Guzik group list] Fwd: 3rd ISUenergy: International Summer University on Renewables III 2011, 21st Aug.- 2nd Sept. 2011, Switzerland

by Jacob Krich

13 years, 2 months

[Aspuru-Guzik group list] killing the old windows machine in M-104

by Stéphanie Valleau

Dear group, As many of you may have realized by direct or indirect experience, the old windows machine (the one used for the scanner between Jacob and Johannes' desk in the big office M-104) is deadly slow. Therefore Roberto and I are thinking of replacing it with one of the faster graveyard computers. This will happen towards the end of next week. If you have any important data you want to keep which is on that machine please come and retrieve it by *next wednesday feb 16th.* If you want to participate in the destruction of the old machine you are more than welcome to as well! Best, Stephanie

13 years, 2 months

[Aspuru-Guzik group list] Group meeting by Semion tomorrow

by Joel Yuen

When: Friday February 11, 2011 at 11:30 AM. Where: Division Room. What: Semion is up for group meeting. "At the group meeting I'll try to overview my recent activity during transition from the SERS project to the DTRA one. I'll start describing the goals of the project. Then I'll present the canonical transformation model for SERS. (As far as I remember, I presented it already at some meetings but never discussed it in the group. If I'm wrong, please correct me.) Then, if I have enough time I'll talk about other ongoing studies of plasmonic nanotip, j-aggregates and ... FMO :) ". -- Joel Yuen-Zhou PhD candidate in Chemical Physics Harvard University CCB, 12 Oxford St. Mailbox 107, Cambridge, MA, USA.

13 years, 2 months

[Aspuru-Guzik group list] Announcement: Excitonics Seminar, Tues. Feb. 15, 3PM/RM 36-428

by Cathy Bourgeois

Please forward to your groups Center for Excitonics Seminar Series Announcement Tuesday, February 15, 2011 3:00 PM RLE Conference Room: 36-428 Rachel Segalman, University of California, Berkeley "Molecular and Hybrid Solution Processable Thermoelectrics" Abstract Thermoelectric materials for energy generation have several advantages over conventional power cycles including lack of moving parts, silent operation, miniaturizability, and CO2 free conversion of heat to electricity. Excellent thermoelectric efficiency requires a combination of high thermopower (S, V/K), high electrical conductivity (σ, S/cm), and low thermal conductivity (κ, W/mK). To date the best materials available have been inorganic compounds with relatively low earth abundance and highly complex, vacuum processing routes (and hence greater expense), such as Bi2Te3. Molecular materials and hybrid organic-inorganics bring the promise of inexpensive, solution processible, mechanically durable devices. While highly conductive polymers are now common place, they generally demonstrate low thermopower. Our work on molecular scale junctions that nanostructuring of organics allows them to act as thermionic filters between inorganic junctions which can lead to enhanced thermoelectric properties. We have taken inspiration from this fundamental understanding to design material systems in which we combine a high electrical conductivity, low thermal conductivity polymer with a nanoparticle that contributes high thermopower. Additionally, the work functions of the two materials are well-aligned which introduces the possibility of thermionic filtering at the interface and an additional boost to the power factor. The combination of these effects results in a new hybrid, solution processible material with a thermoelectric figure of merit within an order of magnitude of the Bi2Te3. In this talk, I will discuss both the use of thermoelectric measurements to gain insight to molecular junctions and how this insight translates to design principles for polymer and hybrid thermoelectrics. Bio Rachel A. Segalman is an Associate Professor of Chemical Engineering at the University of California, Berkeley and an Associate Faculty Scientist in the Materials Science Division of Lawrence Berkeley National Laboratories. Segalman received her B.S. in Chemical Engineering with highest honors from the University of Texas at Austin. She then performed her doctoral work in Chemical Engineering (polymer physics) at the University of California, Santa Barbara. Following her PhD, Segalman was a postdoctoral fellow at the Universite Louis Pasteur in Strasbourg France. She then joined the faculty of UC Berkeley in the spring of 2004 as the Charles Wilke Assistant Professor of Chemical Engineering. Segalman is the author of more than 50 refereed publications including 3 invited reviews and one book chapter. She has been also been granted three patents in the field of energy research. She is an Alfred P. Sloan Fellow, a Camille Dreyfus Teacher Scholar, and has received the Presidential Early Career Award for Science and Engineering (PECASE), MDV Innovators Award, TR35: Technology Review's Top Innovators Under 35, Hellman Family Young Faculty Award, 3M Untenured Faculty Award, NSF CAREER Award, Intel Young Faculty Seed Award, and Chateaubriand Postdoctoral Fellowship. She is currently serving on the Science and Technology Committee of the Board of Governors for Los Alamos and Livermore National Laboratory LLC and is an Associate Editor for the Annual Reviews of Chemical Engineering and is on the Editorial Board of Macromolecules. Segalman is also an active member of APS, ACS, MRS, and AIChE and is a Member at Large for the Forum on Industrial and Applied Physics (FIAP) of the American Physical Society. Light refreshments will be served 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

13 years, 2 months

[Aspuru-Guzik group list] Fwd: lunch with Vijay Pande

by Joel Yuen

Please reply to Adrian (serohij(a)fas.harvard.edu) at the Shakhnovich lab if you're interested. ---------- Forwarded message ---------- From: Serohijos, Adrian <serohij(a)fas.harvard.edu> Date: Wed, Feb 9, 2011 at 8:43 AM Subject: lunch with Vijay Pande To: "Morrison, Judy" <morrison(a)chemistry.harvard.edu>, "Bershtein, Shimon" < bersht(a)fas.harvard.edu>, Evgeni Frenkel <frenkel(a)fas.harvard.edu>, "Hansen, Anders" <ashansen(a)fas.harvard.edu>, "Lukatsky, Dmitry" < lukatsky(a)fas.harvard.edu>, "jiabinxu(a)fas.harvard.edu forwards to gmail.com" <jiabinxu.harvard(a)gmail.com>, "Song, Jun" <junsong(a)fas.harvard.edu>, "Yang, Lee Wei" <leeyang(a)fas.harvard.edu>, "Chen, Peiqiu" <chen29(a)fas.harvard.edu>, "Mannige, Ranjan" <mannige(a)fas.harvard.edu>, "Virtanen, Salla" < virtanen(a)fas.harvard.edu>, Sana Raoof <sraoof(a)fas.harvard.edu>, "Wylie, Christopher Scott" <wylie(a)fas.harvard.edu>, Sergey <skryazhi(a)oeb.harvard.edu > Cc: "Yuen, Joel" <joelyuen(a)fas.harvard.edu>, Dmitrij Rappoport < dmrappoport(a)googlemail.com> Hi, We are having lunch with Vijay Pande (Stanford Chemistry) tomorrow at 12:15 in the Faculty Club. Please let me know if you are coming so we can have a head count. Joel and Dima, spread the word to other members of the Aspuru-Guzik lab, the GPU subgroup may be interested. Best, Adrian /-- Adrian W.R. Serohijos Postdoctoral Fellow Department of Chemistry and Chemical Biology Harvard University 12 Oxford St., Mailbox 176 Cambridge, MA 02138 (Mob) 919-360-6551 (Office) 617-496-5499 serohij(a)fas.harvard.edu On Feb 8, 2011, at 4:33 PM, Morrison, Judy wrote: Hello Group, Eugene is hosting this week's PChem seminar speaker, Vijay Pande from Stanford University. His seminar "*Unraveling Protein Dynamics"* will be held at 4 p.m. in Pfizer on Thursday 2/10. Would any or all of you like to have lunch with him at 12:15 p.m. on Thursday 2/10? Adrian, Eugene has asked if you would serve as host for the lunch. Will you be willing/able to do this? If yes, please work with Helen Schwickrath in the Dept. front office - she will be happy to make reservations for you, perhaps at the Faculty Club (which can easilty be billed to the dept.). If not, please let me know. Thanks! Judy Judy Morrison Assistant to Professors Eugene Shakhnovich and Eric Heller Department of Chemistry and Chemical Biology Harvard University 12 Oxford. St., M-108 Cambridge, MA 02138 phone: (617) 495-8733 fax: (617) 384-9228 email: morrison(a)chemistry.harvard.edu -- Joel Yuen-Zhou PhD candidate in Chemical Physics Harvard University CCB, 12 Oxford St. Mailbox 107, Cambridge, MA, USA.

13 years, 2 months

[Aspuru-Guzik group list] Fwd: Today at 4pm: Green Conversations with Lester Brown, President of the Earth Policy Institute

by Alan Aspuru-Guzik

Dear group, I read the book by this guy, Plan B 2.0 and it is quite interesting. I recommend this talk. 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 | http://about.me/aspuru ---------- Forwarded message ---------- From: Center for the Environment <lisa_matthews(a)harvard.edu> Date: Wed, Feb 9, 2011 at 8:30 AM Subject: Today at 4pm: Green Conversations with Lester Brown, President of the Earth Policy Institute To: Alan <aspuru(a)fas.harvard.edu> Email not displaying correctly? View it in your browser.<http://us1.campaign-archive2.com/?u=7532d1fbf18f39219ac742ebe&id=46a40e135a…> [image: Your Company] *The Harvard University Center for the Environment, the Center for International Development at Harvard University, and Bank of America presents Green Conversations with:* Lester R. Brown President, Earth Policy Institute *“World on the Edge"* *Discussants:* *Noel Michele Holbrook*, Charles Bullard Professor of Forestry; Professor of Biology *Daniel Schrag*, Professor of Earth and Planetary Sciences and Professor of Environmental Science and Engineering; Director, Harvard University Center for the Environment TODAY 4:00 pm Science Center D 1 Oxford St. Cambridge, MA *Lester R. Brown* is the founder and president of the Earth Policy Institute and founder of the Worldwatch Institute. He is the recipient of numerous prizes, including a MacArthur Fellowship, the United Nations Environment Prize, Japan's Blue Planet Prize, and twenty-five honorary degrees. He is the author or co-author of 50 books, most recently, "World on the Edge: How to Prevent Environmental and Economic Collapse." Green Conversations are sponsored by the Harvard University Center for the Environment with generous support from Bank of America. Free and open to the public. *Contact:* Lisa Matthews Events Coordinator Harvard University Center for the Environment 24 Oxford Street Cambridge, MA 02138 lisa_matthews(a)harvard.edu p. 617-495-8883 f. 617-496-0425 *|LIST:Green Conversations|* Unsubscribe<http://harvard.us1.list-manage.com/unsubscribe?u=7532d1fbf18f39219ac742ebe&…> aspuru(a)fas.harvard.edu from this list. Our mailing address is: 24 Oxford St. Cambridge, MA 02138 T: (617) 495-0368 www.environment.harvard.edu Copyright (C) 2008 Harvard University. All rights reserved. Forward<http://us1.forward-to-friend.com/forward?u=7532d1fbf18f39219ac742ebe&id=46a…>this email to a friend

13 years, 2 months

[Aspuru-Guzik group list] Today at 4pm: Green Conversations with Lester Brown, President of the Earth Policy Institute

by Center for the Environment

The Harvard University Center for the Environment, the Center for International Development at Harvard University, and Bank of America presents Green Conversations with: Lester R. Brown President, Earth Policy Institute “World on the Edge" Discussants: Noel Michele Holbrook, Charles Bullard Professor of Forestry; Professor of Biology Daniel Schrag, Professor of Earth and Planetary Sciences and Professor of Environmental Science and Engineering; Director, Harvard University Center for the Environment TODAY 4:00 pm Science CEnter D 1 Oxford St. Cambridge, MA Lester R. Brown is the founder and president of the Earth Policy Institute and founder of the Worldwatch Institute. He is the recipient of numerous prizes, including a MacArthur Fellowship, the United Nations Environment Prize, Japan's Blue Planet Prize, and twenty-five honorary degrees. He is the author or co-author of 50 books, most recently, "World on the Edge: How to Prevent Environmental and Economic Collapse." Green Conversations are sponsored by the Harvard University Center for the Environment with generous support from Bank of America. Free and open to the public. Contact: Lisa Matthews Events Coordinator Harvard University Center for the Environment 24 Oxford Street Cambridge, MA 02138 lisa_matthews(a)harvard.edu p. 617-495-8883 f. 617-496-0425 *|LIST:Green Conversations|* [2]Unsubscribe aspuru-list(a)lists.fas.harvard.edu from this list. Links: 2. http://harvard.us1.list-manage.com/unsubscribe?u=7532d1fbf18f39219ac742ebe&… Our mailing address is: 24 Oxford St. Cambridge, MA 02138 T: (617) 495-0368 www.environment.harvard.edu Copyright (C) 2008 Harvard University. All rights reserved. [3]Forward this email to a friend Links: 3. http://us1.forward-to-friend.com/forward?u=7532d1fbf18f39219ac742ebe&id=46a…

13 years, 2 months

[Aspuru-Guzik group list] ACS Spring Meeting in Anaheim

by Anna B. Shin

Dear Group, The registration deadline is Wed 9 Feb (today). For those attending, please stop in during office hours to register online or email me. I need to enter your ACS member ID and an emergency contact name/phone so please have those ready. 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 <+16174969964> office | 617.694.9879 <+16176949879> cell | 617.496.9411 <+16174969411> fax http://aspuru.chem.harvard.edu/

13 years, 2 months

[Aspuru-Guzik group list] Almost no space left on Odyssey disk

by Dmitrij Rappoport

Hello all, the /n/Aspuru_Lab disk on Odyssey, which contains the home directories of many of us has been scratching at 100% today. I've deleted some of my data and freed up several GB but I'm sure that we will run out of space on this hard disk quite soon. If you have important jobs to submit, you've just been warned. Also, if you have data you can move to a different location, please do so. At some point Alan suggested to use /n/aspuru_lab2, which is on a different hard drive as a backup disk, but I'm not sure if this is still a good option since /n/aspuru_lab2 is currently at 79%. I think we might want to discuss these issues at the next group meeting. Long live computational research! Best, Dmitrij --------------------------------------------- Dr. Dmitrij Rappoport Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 phone: (617) 496 8221 fax: (617) 496 9411 email: rappoport(a)chemistry.harvard.edu --------------------------------------------

13 years, 2 months

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aspuru-list February 2011