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| Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente | ||
| animation:workshops:2012:qmmm [2012/12/13 15:51] – [Participants] sbarends | animation:workshops:2012:qmmm [2013/02/01 07:30] (Version actuelle) – [New QM/MM opportunities for in silico macromolecular photochemistry] sbarends | ||
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| - | * [[animation: | + | * [[animation: |
| ====== New QM/MM opportunities for in silico macromolecular photochemistry ====== | ====== New QM/MM opportunities for in silico macromolecular photochemistry ====== | ||
| Location: Salle de réunion LR6 C 023, Centre Blaise Pascal, ENS-Lyon, France | Location: Salle de réunion LR6 C 023, Centre Blaise Pascal, ENS-Lyon, France | ||
| - | February 28, 2012 to March 2, 2012 | + | February 28, 2012 to March 2, 2012 \\ |
| + | [[http:// | ||
| + | {{: | ||
| Organizing committee: | Organizing committee: | ||
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| Young researchers and students are particularly encouraged to participate and to present their results with poster or oral communications. The workshop scientific committee is formed by: U. Röthlisberger (EPF Lausanne), M. Olivucci (Univ. Siena and B.G.U Ohio), Ph. Sautet (ENS Lyon), and S. Ménage (CEA Grenoble). | Young researchers and students are particularly encouraged to participate and to present their results with poster or oral communications. The workshop scientific committee is formed by: U. Röthlisberger (EPF Lausanne), M. Olivucci (Univ. Siena and B.G.U Ohio), Ph. Sautet (ENS Lyon), and S. Ménage (CEA Grenoble). | ||
| - | ==== Participants ==== | + | ===== 2. Program ===== |
| + | |||
| + | ==== Day 1 - Feb. 28th 2012 ==== | ||
| + | |||
| + | From light to bio, advanced methods for advanced applications | ||
| + | |||
| + | 14:00 to 14:30 - Welcome | ||
| + | 14:30 to 15:10 - **Luca Frediani** | ||
| + | One- and Two-Photon spectroscopy in solution by polarizable methods: DFT/MM and DFT/MM/PCM studies | ||
| + | 15:10 to 15:30 - **Isabelle Navizet** | ||
| + | Light emission in firefly : a QMMM study \\ | ||
| + | 15:30 to 16:00 - Poster Session | ||
| + | 16:00 to 16:30 - Coffee Break \\ | ||
| + | 16:30 to 16:55 - **Tatiana Domratcheva** | ||
| + | Computational spectroscopy of light-sensing flavoproteins | ||
| + | 16:55 to 17:25 - **Pablo Campomanes** | ||
| + | Spectral Tuning in Rhodopsin Early Photointermediates | ||
| + | 17:20 to 17:40 - **Anikó Udvarhelyi** | ||
| + | Photoinduced electron transfer in a flavin-binding blue light photoreceptor – a CASSCF-POCAS study \\ | ||
| + | |||
| + | ==== Day 2 - Feb. 29th 2012 ==== | ||
| + | |||
| + | Advanced Materials and molecular design what theory can provide | ||
| + | |||
| + | 09:00 to 09:40 - **Gonzalez Leticia** | ||
| + | Photochemistry and control from first principles: from quantum dynamics to molecular dynamics and back. \\ | ||
| + | 09:40 to 10:00 - **Marie-Laure Bonnet** | ||
| + | Local Disorder in Lithium Imide Characterized by ab initio molecular dynamics simulations and NMR Spectroscopy | ||
| + | 10:00 to 10:30 - Coffee Break \\ | ||
| + | 10:30 to 10:55 - **Marcus Boeckmann** | ||
| + | Ab initio molecular dynamics (AIMD) tailored for probing photoswitchable smart materials | ||
| + | 10:55 to 11:40 - **Massimo Olivucci** | ||
| + | From Computational Photobiology to the Development of Biomimetic Molecular Devices | ||
| + | 11:40 to 12:00 \\ | ||
| + | 12:00 to 14:30 - Poster Session and Buffet Lunch \\ | ||
| + | |||
| + | From light to bio: we need to talk about the environment | ||
| + | |||
| + | 14:30 to 15:15 - **Anna Krylov** | ||
| + | Quantum chemistry behind bioimaging: Insights from ab initio studies of fluorescent proteins and their chromophores | ||
| + | 15:15 to 15:35 - **Thibaut Very** | ||
| + | Treatment of the environment: | ||
| + | 15:35 to 16:00 -** Marco Garavelli** | ||
| + | Retinal chromophores and rhodopsins photophysics: | ||
| + | 16:00 to 16:30 - Coffee Break \\ | ||
| + | 16:30 to 16:55 - **Bernard Levy** | ||
| + | Interplay between the chromophore **and the protein dynamics in fluorescent proteins | ||
| + | 16:55 to 17:15 -** Christoph Allolio | ||
| + | Unraveling the molecular origin of the time-dependent Stokes shift via ab initio molecular dynamics simulations | ||
| + | 17:15 to 17:40 - **Jean-Philip PIquema**l | ||
| + | Coupling hybrid QM/MM methods and quantum interpretative techniques. | ||
| + | |||
| + | ==== Day 3 - March 1st 2012 ==== | ||
| + | |||
| + | Experimental wishlist | ||
| + | |||
| + | 09:15 to 10:00 -** Olivier Maury** | ||
| + | Lanthanides for nonlinear optics, From old complexes to new concepts… | ||
| + | 10:00 to 10:30 - Coffee Break \\ | ||
| + | 10:30 to 11:15 - **Gregory Scholes** | ||
| + | Quantum mechanisms for light harvesting in photosynthesis | ||
| + | 11:15 to 12:00 - **Guido Pintacuda** | ||
| + | Structure and dynamics of proteins by high-resolution solid-state NMR \\ | ||
| + | 12:00 to 14:10 - Poster Session and Buffet Lunch \\ | ||
| + | |||
| + | TDDFT and beyond: the right methods for the right system | ||
| + | |||
| + | 14:10 to 14:55 - **Kenneth Ruud** | ||
| + | QM/MM calculations of chiroptical properties: a utopia ? \\ | ||
| + | 14:55 to 15:15 - **Hélène Jamet** | ||
| + | QM and QM/MM studies of the magnetic properties for inhibitors of tyrosinase | ||
| + | 15:15 to 15:40 - **Chantal Daniel** | ||
| + | Spectroscopy and Photophysics of ruthenium (II) polypyridyl complexes used as DNA intercalators | ||
| + | 15:40 to 16:00 - **Kristian Sneskov** | ||
| + | The Polarizable Embedding Coupled Cluster method | ||
| + | 16:00 to 16:30 - Coffee Break \\ | ||
| + | 16:30 to 16:55 - **Denis Jacquemin** | ||
| + | Ab initio models for multi-photochromic entities | ||
| + | 16:55 to 17:20 - **Gilles Frison** | ||
| + | Modeling the one-electron reduction of diprotonated peptides | ||
| + | 17:20 to 17:40 - **Miquel Huix-Rotllant** | ||
| + | A hybrid exchange-correlation kernel with double excitation configurations for linear-response time-dependent density-functional theory | ||
| + | |||
| + | ==== Day 4 - March 2nd 2012 ==== | ||
| + | |||
| + | Going further and think different: non UV/VIS spectroscopies and original methods | ||
| + | |||
| + | 09:00 to 09:45 - **Vincenzo Barone** | ||
| + | The QM/MM/PCM approach for absorption and fluorescence spectra | ||
| + | 09:45 to 10:00 - **Hossam Elgabarty** | ||
| + | Xray-structure versus in-situ structure of C-Phycocyanin: | ||
| + | 10:00 to 10:30 - Coffee Break \\ | ||
| + | 10:30 to 10:55 - **Michel Caffarel** | ||
| + | Coupling QMC with MM or MD: A few remarks on perpectives | ||
| + | 10:55 to 11:15 - **Emanuele Coccia** | ||
| + | Quantum Monte Carlo / Molecular Mechanics (QMC/MM): relaxed geometries of Retinal in gas phase and in Rhodopsin | ||
| + | 11:15 to 12:00 - Closing Word \\ | ||
| + | |||
| + | ===== 3. Participants | ||
| ^ **Country** ^ Family name ^ First name ^ Institution ^ | ^ **Country** ^ Family name ^ First name ^ Institution ^ | ||