aspuru-list February 2014

aspuru-list@lists.fas.harvard.edu

32 participants
74 discussions

[Aspuru-Guzik group list] Fwd: Complimentary hands-on MOE workshop in Cambridge, Boston - Harvard Faculty Club

by Alan Aspuru-Guzik

Dear CEP, Samsung, Flow Battery, CDI2 teams. This may be of interest to us, especially this section: 13:00-17:00 *Scaffold Replacement and Fragment Based Drug Design ** Scaffold Replacement / Growing / Linking* 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 ---------- Forwarded message ---------- From: Petrina Kamya <pkamya(a)chemcomp.com> Date: Mon, Feb 10, 2014 at 2:58 PM Subject: Complimentary hands-on MOE workshop in Cambridge, Boston - Harvard Faculty Club To: Petrina Kamya <pkamya(a)chemcomp.com> Dear Colleagues, We're pleased to inform you about our upcoming workshop at the Harvard Faculty Club in Cambridge. The *workshop is complimentary* but *pre-registration is required* (computers will be provided). Our workshops are *open to the public*, so please do not hesitate to forward this email to colleagues and friends who might be interested in the subjects presented - no previous MOE software experience is required to attend. The full workshop listing with course descriptions can be found at http://www.chemcomp.com/Workshops-North_America.htm. Early registration is recommended as seats are limited. *CCG Workshop Series* - 2014 - North America ======================================================================== *BOSTON* area - February 19, 2014 - REGISTER<http://www.chemcomp.com/Workshops-2013.htm?register=BOSTON0227> The Harvard Faculty Club - 20 Quincy Street, Cambridge, MA 02138 ------------------------------------------------------------------------ 9:00-12:00 *Designing Inhibitors with MOE Structure-Based Drug Design Tools* *Visualization / Pharmacophores / Docking / Combinatorial synthesis* ------------------------------------------------------------------------ 13:00-17:00 *Scaffold Replacement and Fragment Based Drug Design ** Scaffold Replacement / Growing / Linking* ========================================================================= ========================================================================= *BOSTON* area - February 20, 2014 - REGISTER<http://www.chemcomp.com/Workshops-2013.htm?register=BOSTON0228> The Harvard Faculty Club - 20 Quincy Street, Cambridge, MA 02138 ------------------------------------------------------------------------ 9:00-12:00 *Analyzing and Rationalizing Protein-Protein Interaction **Interface visualization / Surface property mapping / Interactive mutagenesis / Hot-spot detection* ------------------------------------------------------------------------ 13:00-17:00 *Computer-Aided Biologics Design and Protein Engineering* *Antibody modeling/ Virtual residue scanning / Building fusion proteins / Loop grafting and conformational searching* ========================================================================= ============================== =========================================== Kind Regards, * Petrina Kamya, PhD* Academic Services Manager *Chemical Computing Group* T. +1 514 393-1055 pkamya(a)chemcomp.com <ralvarez(a)chemcomp.com> | www.chemcomp.com Follow us on Twitter <https://twitter.com/CCG_MOE>! * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *UGM & Conference 2014** - *Montreal, Canada June 16-18 / Hands-on Workshops June 18-20 / Scientific Presentations http://www.chemcomp.com/UGM-2014-North_America.htm * * * * * * * * * * * * * * * * * * * ** * * * * * * * * * * * * *

10 years, 2 months

[Aspuru-Guzik group list] Fwd: hi

by Alan Aspuru-Guzik

Dear all, See e-mail below from Sabre. Sounds like a great opportunity regarding a permanent position in Qatar. 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: Sabre Kais <kais(a)purdue.edu> Date: Mon, Feb 10, 2014 at 7:45 AM Subject: hi To: Alan Aspuru-Guzik <alan(a)aspuru.com> Hi Alan do you have any one interested in working at Qatar Research Institute (QEERI) with me (or both of us) on quantum coherence for solar cells as a postdoc or research scientist. After one year, if they like the place they can continue toward a permanent position Best Sabre

10 years, 2 months

[Aspuru-Guzik group list] Fwd: [Ap-phds] FW: Invitation to Hermes 2014

by Alan Aspuru-Guzik

---------- Forwarded message ---------- From: *Ben Franta* <bafranta(a)gmail.com> Date: Sunday, February 9, 2014 Subject: Fwd: [Ap-phds] FW: Invitation to Hermes 2014 To: Alan Aspuru-Guzik <aspuru(a)chemistry.harvard.edu>, kaxiras(a)physics.harvard.edu *Sane Attachments*: The attachments in this email have been copied to Dropbox by the magic of SaneBox <http://sanebox.com>. Hermes2014.pdf <https://db.tt/teYkjMSc> - Dropbox/SaneBox/Ben Franta/Fwd_ [Ap-phds] FW_ Invitation to Hermes..., 2014-02-09 05.03.04 PM/ * Click the link above or find it in Dropbox with the path of the file provided next to the link. You can also forward this email as usual. Learn more <http://help.sanebox.com/customer/portal/articles/473528-sane-attachments>. You still see the original attachments because some attachments are impossible to strip. * ------------------------------ Hi Alan and Tim, In case this flew under your radars -- this summer school could be interest to you and your students. Best, Ben ---------- Forwarded message ---------- From: *Casas, Virginia* <vcasas(a)seas.harvard.edu> Date: Fri, Feb 7, 2014 at 7:27 PM Subject: [Ap-phds] FW: Invitation to Hermes 2014 To: friday-seminar <friday-seminar(a)seas.harvard.edu> Cc: mazurgroup <mazurgroup(a)seas.harvard.edu>, helen < helen(a)chemistry.harvard.edu>, grads <grads(a)physics.harvard.edu>, ap-phds < ap-phds(a)seas.harvard.edu> Hi Everyone, If anyone is interested, I received this summer school information. V Virginia Casas Staff Assistant to Profs. Mazur, Rice and Dr. Dmowska Harvard School of Engineering and Applied Sciences 29 Oxford Street, 208 Pierce Hall Cambridge, MA 02138 (617)496-1456 Phone (617)495-2875 Fax vcasas(a)seas.harvard.edu From: "Coury, Marc" <marc.coury07(a)imperial.ac.uk> Date: Wed, 5 Feb 2014 22:39:21 +0000 To: Virginia Casas <vcasas(a)seas.harvard.edu> Subject: Invitation to Hermes 2014 Dear Virginia, I am part of a team organising a student led conference, Hermes 2014, and would like to invite graduate students and post-doctoral researchers in your department to apply. Please could you forward the following email and attachment to graduate students, post -- 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

10 years, 2 months

[Aspuru-Guzik group list] Fwd: arXiv New submission

by Alan Aspuru-Guzik

---------- Forwarded message ---------- From: *Shaul Mukamel* <smukamel(a)uci.edu> Date: Friday, February 7, 2014 Subject: arXiv New submission To: Alan Aspuru-Guzik <aspuru(a)chemistry.harvard.edu> Alan I hope you will be interested in the following paper which will appear in NJP http://arxiv.org/abs/1402.0496 I hope you are doing well.Please keep me in mind if you have outstanding postdoctoral candidates yours Shaul -- 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

10 years, 2 months

[Aspuru-Guzik group list] Special group meeting today 2pm

by Stéphanie Valleau

Hi everyone, This is a reminder of the special group meeting today at 2pm, Best, Stephanie ================================================================= SPECIAL GROUP MEETING When - Friday Feb 7th from 2-3pm Where - Cabot Division room *Quantum Entanglement and Nonlinear Spectroscopy: Non-classical Light Matter Interactions in Organic Molecules* *Leslie Upton, University of Michigan* Quantum entanglement is most commonly known to be utilized in applications for quantum information science, for example quantum computing and quantum cryptography. Yet, very little work has been done studying and characterizing the non-classical light matter interactions in large, organic molecules. The use of entangled photons for multi-photon spectroscopy is a novel technique with several potential applications in entangled two-photon excited fluorescence microscopy, selective two-photon spectroscopy, quantum imaging and remote sensing. In this work, we demonstrate that with the use of entangled photons one can study ETPA scaling properties for large conjugated organic molecules and study molecules with varying absorption properties. This can be done with ten orders of magnitude less photons than classical TPA measurements. Selective absorption of entangled photons is also observed in several organic molecules. A theoretical model is provided to explain this mechanism of non-classical absorption. Through these experiments and theoretical calculations, it is found that while some molecules may have strong classical multi-photon absorption, due to their excitation pathways; these same excitation pathways may hinder the entangled photon absorption process. These entangled photon absorption results provide the first steps in realizing and demonstrating the viability of selective entangled two-photon spectroscopy.

10 years, 2 months

[Aspuru-Guzik group list] ITAMP topical lunch discussion: Friday, February 7 @ 12:00, *DIFFERENT LOCATION*

by tony.lee＠cfa.harvard.edu

ITAMP Topical Lunch Discussion Date: FRIDAY, February 7 Time: 12:00-1:30 pm Pizza will be served. Location: Phillips Auditorium @ Center for Astrophysics (60 Garden Street) *DIFFERENT LOCATION THIS WEEK* Speaker: Jim Babb (ITAMP) Title: Casimir effects and related interactions in AMO physics Abstract: The Casimir effect is generally studied as a force affecting conductors in close proximity. We'll look at the ways the related Casimir-Polder interactions occur in atomic, molecular, and optical physics, such as between a pair of atoms or between an atom and a surface. Some theoretical aspects and experimental results will be surveyed.

10 years, 2 months

[Aspuru-Guzik group list] python interface for ab-initio PIMD

by Stéphanie Valleau

This paper was posted yesterday on the arxiv - I am sure it will be of interest to the python-istas and path integral fans of the group *i-PI: A Python interface for ab initio path integral molecular dynamics simulation* http://arxiv.org/abs/1402.1045 Stephanie

10 years, 2 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] group meeting today: Christoph Kreisbeck

by Ryan Babbush

Hi Everyone, This afternoon at 2:30pm in the Division Room, Christoph will be presenting group meeting. An abstract for his talk is included below. ============================================ Accurate Simulations of Energy Transfer with QMaster: A Black Box Software Tool ============================================ QMaster is a software package to solve the exciton dynamics based on the hierarchical coupled equations of motion (HEOM). The implementation employs massive vector parallelisation, and is based on OpenCL. The latter enables to run the tool efficiently on different hardware architectures such as GPUs or multi-core CPUs. In my talk I will discuss two applications of QMaster. First we will use QMaster to characterize energy transfer in the photosystem II (PSII) supercomplex. The PSII supercomplex is a multi-protein network and part of the photosynthetic apparatus of higher plants. It shows a remarkable energy transfer efficiency of 90%. We investigate transfer time-scales and isolate mechanisms which ensure fast energy transfer through large disordered excitonic networks. In the second application we carry out a systematic characterization of energy transfer properties of bridged Silicon quantum dots. The quantum dots are promising candidates to build artificial antenna system. We show that small networks of coupled Silicon quantum dots show similar transfer properties as light harvesting proteins, such as the Fenna-Matthews-Olson complex. Finally I will give a life-demonstration on how to use QMaster. I will show how to specify system parameter in form of input files, and we will go through some simple examples. QMaster will be available for the group soon on the Odyssey Cluster. -- Ryan Babbush | PhD Student in Physics (949) 331-3943 | babbush(a)fas.harvard.edu Harvard University | Aspuru-Guzik Group 12 Oxford Street | Cambridge, MA 02138 _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

10 years, 2 months

[Aspuru-Guzik group list] Filling in for Marlon Cummings

by Temp Aspuru

Good morning, I am Velma DuPont and for the next few weeks, I will be working in the Aspuru-Guzik Group while Marlon Cummings is away. Over the past few years, I have held several term appointments at Harvard and I'm delighted to have been asked to return for this temporary assignment. If you have need of my assistance while Marlon is away, you may reach me via e-mail (aspuru.temp(a)gmail.com) or at 617-496-9964. Sincerely, Velma DuPont

10 years, 2 months

[Aspuru-Guzik group list] Giangi's birthday cake! Right now in the common area! Hurry up! It will not last long.

by Semion Saikin

10 years, 2 months

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aspuru-list February 2014