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animation:workshops:2012:qmmm [2012/12/13 16:52] sbarends [1. Description] |
animation:workshops:2012:qmmm [2015/01/07 10:04] (Version actuelle) |
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| - | * [[animation:workshops:2012|Workshops 2012]] | + | * [[animation:workshops:2012:accueil|Workshops 2012]] |
| ====== 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://www.cecam.org/workshop-0-683.html|Website of the workshop]] \\ | ||
| + | {{:animation:workshops:2012:booklet_qmmm.pdf|Booklet of abstracts}} | ||
| Organizing committee: | Organizing committee: | ||
| Ligne 38: | Ligne 40: | ||
| 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). | ||
| - | ===== Program ===== | + | ===== 2. Program ===== |
| - | ==== Day 1 - February, 28th 2012 ==== | + | ==== Day 1 - Feb. 28th 2012 ==== |
| From light to bio, advanced methods for advanced applications | From light to bio, advanced methods for advanced applications | ||
| - | 14:00 to 14:30 - Welcome | + | 14:00 to 14:30 - Welcome \\ |
| - | 14:30 to 15:10 - Luca Frediani | + | 14:30 to 15:10 - **Luca Frediani** \\ |
| - | One- and Two-Photon spectroscopy in solution by polarizable methods: DFT/MM and DFT/MM/PCM studies | + | One- and Two-Photon spectroscopy in solution by polarizable methods: DFT/MM and DFT/MM/PCM studies \\ |
| - | 15:10 to 15:30 - Isabelle Navizet | + | 15:10 to 15:30 - **Isabelle Navizet** \\ |
| - | Light emission in firefly : a QMMM study | + | Light emission in firefly : a QMMM study \\ |
| - | 15:30 to 16:00 - Poster Session | + | 15:30 to 16:00 - Poster Session \\ |
| - | 16:00 to 16:30 - Coffee Break | + | 16:00 to 16:30 - Coffee Break \\ |
| - | 16:30 to 16:55 - tatiana Domratcheva | + | 16:30 to 16:55 - **Tatiana Domratcheva** \\ |
| - | Computational spectroscopy of light-sensing flavoproteins | + | Computational spectroscopy of light-sensing flavoproteins \\ |
| - | 16:55 to 17:25 - Pablo Campomanes | + | 16:55 to 17:25 - **Pablo Campomanes** \\ |
| - | Spectral Tuning in Rhodopsin Early Photointermediates | + | Spectral Tuning in Rhodopsin Early Photointermediates \\ |
| - | 17:20 to 17:40 - Anikó Udvarhelyi | + | 17:20 to 17:40 - **Anikó Udvarhelyi** \\ |
| - | Photoinduced electron transfer in a flavin-binding blue light photoreceptor – a CASSCF-POCAS study | + | Photoinduced electron transfer in a flavin-binding blue light photoreceptor – a CASSCF-POCAS study \\ |
| - | ==== Day 2 - February, 29th 2012 ==== | + | ==== Day 2 - Feb. 29th 2012 ==== |
| Advanced Materials and molecular design what theory can provide | Advanced Materials and molecular design what theory can provide | ||
| - | 09:00 to 09:40 - Gonzalez Leticia | + | 09:00 to 09:40 - **Gonzalez Leticia** \\ |
| - | Photochemistry and control from first principles: from quantum dynamics to molecular dynamics and back. | + | Photochemistry and control from first principles: from quantum dynamics to molecular dynamics and back. \\ |
| - | 09:40 to 10:00 - Marie-Laure Bonnet | + | 09:40 to 10:00 - **Marie-Laure Bonnet** \\ |
| - | Local Disorder in Lithium Imide Characterized by ab initio molecular dynamics simulations and NMR Spectroscopy | + | Local Disorder in Lithium Imide Characterized by ab initio molecular dynamics simulations and NMR Spectroscopy \\ |
| - | 10:00 to 10:30 - Coffee Break | + | 10:00 to 10:30 - Coffee Break \\ |
| - | 10:30 to 10:55 - Marcus Boeckmann | + | 10:30 to 10:55 - **Marcus Boeckmann** \\ |
| - | Ab initio molecular dynamics (AIMD) tailored for probing photoswitchable smart materials | + | Ab initio molecular dynamics (AIMD) tailored for probing photoswitchable smart materials \\ |
| - | 10:55 to 11:40 - Massimo Olivucci | + | 10:55 to 11:40 - **Massimo Olivucci** \\ |
| - | From Computational Photobiology to the Development of Biomimetic Molecular Devices | + | From Computational Photobiology to the Development of Biomimetic Molecular Devices \\ |
| - | 11:40 to 12:00 | + | 11:40 to 12:00 \\ |
| - | 12:00 to 14:30 - Poster Session and Buffet Lunch | + | 12:00 to 14:30 - Poster Session and Buffet Lunch \\ |
| From light to bio: we need to talk about the environment | From light to bio: we need to talk about the environment | ||
| - | 14:30 to 15:15 - Anna Krylov | + | 14:30 to 15:15 - **Anna Krylov** \\ |
| - | Quantum chemistry behind bioimaging: Insights from ab initio studies of fluorescent proteins and their chromophores | + | Quantum chemistry behind bioimaging: Insights from ab initio studies of fluorescent proteins and their chromophores \\ |
| - | 15:15 to 15:35 - Thibaut Very | + | 15:15 to 15:35 - **Thibaut Very** \\ |
| - | Treatment of the environment: effect on UV-Visible spectra of ruthenium complex | + | Treatment of the environment: effect on UV-Visible spectra of ruthenium complex \\ |
| - | 15:35 to 16:00 - Marco Garavelli | + | 15:35 to 16:00 -** Marco Garavelli** \\ |
| - | Retinal chromophores and rhodopsins photophysics: a computational perspective | + | Retinal chromophores and rhodopsins photophysics: a computational perspective \\ |
| - | 16:00 to 16:30 - Coffee Break | + | 16:00 to 16:30 - Coffee Break \\ |
| - | 16:30 to 16:55 - Bernard Levy | + | 16:30 to 16:55 - **Bernard Levy** \\ |
| - | Interplay between the chromophore and the protein dynamics in fluorescent proteins | + | Interplay between the chromophore **and the protein dynamics in fluorescent proteins \\ |
| - | 16:55 to 17:15 - Christoph Allolio | + | 16:55 to 17:15 -** Christoph Allolio \\ |
| - | Unraveling the molecular origin of the time-dependent Stokes shift via ab initio molecular dynamics simulations | + | Unraveling the molecular origin of the time-dependent Stokes shift via ab initio molecular dynamics simulations \\ |
| - | 17:15 to 17:40 - Jean-Philip PIquemal | + | 17:15 to 17:40 - **Jean-Philip PIquema**l \\ |
| - | Coupling hybrid QM/MM methods and quantum interpretative techniques. | + | Coupling hybrid QM/MM methods and quantum interpretative techniques. \\ |
| - | ==== Day 3 - March, 1st 2012 ==== | + | ==== Day 3 - March 1st 2012 ==== |
| Experimental wishlist | Experimental wishlist | ||
| - | 09:15 to 10:00 - Olivier Maury | + | 09:15 to 10:00 -** Olivier Maury** \\ |
| - | Lanthanides for nonlinear optics, From old complexes to new concepts… | + | Lanthanides for nonlinear optics, From old complexes to new concepts… \\ |
| - | 10:00 to 10:30 - Coffee Break | + | 10:00 to 10:30 - Coffee Break \\ |
| - | 10:30 to 11:15 - Gregory Scholes | + | 10:30 to 11:15 - **Gregory Scholes** \\ |
| - | Quantum mechanisms for light harvesting in photosynthesis | + | Quantum mechanisms for light harvesting in photosynthesis \\ |
| - | 11:15 to 12:00 - guido pintacuda | + | 11:15 to 12:00 - **Guido Pintacuda** \\ |
| - | Structure and dynamics of proteins by high-resolution solid-state NMR | + | Structure and dynamics of proteins by high-resolution solid-state NMR \\ |
| - | 12:00 to 14:10 - Poster Session and Buffet Lunch | + | 12:00 to 14:10 - Poster Session and Buffet Lunch \\ |
| TDDFT and beyond: the right methods for the right system | TDDFT and beyond: the right methods for the right system | ||
| - | 14:10 to 14:55 - Kenneth Ruud | + | 14:10 to 14:55 - **Kenneth Ruud** \\ |
| - | QM/MM calculations of chiroptical properties: a utopia ? | + | QM/MM calculations of chiroptical properties: a utopia ? \\ |
| - | 14:55 to 15:15 - Hélène Jamet | + | 14:55 to 15:15 - **Hélène Jamet** \\ |
| - | QM and QM/MM studies of the magnetic properties for inhibitors of tyrosinase | + | QM and QM/MM studies of the magnetic properties for inhibitors of tyrosinase \\ |
| - | 15:15 to 15:40 - Chantal Daniel | + | 15:15 to 15:40 - **Chantal Daniel** \\ |
| - | Spectroscopy and Photophysics of ruthenium (II) polypyridyl complexes used as DNA intercalators | + | Spectroscopy and Photophysics of ruthenium (II) polypyridyl complexes used as DNA intercalators \\ |
| - | 15:40 to 16:00 - Kristian Sneskov | + | 15:40 to 16:00 - **Kristian Sneskov** \\ |
| - | The Polarizable Embedding Coupled Cluster method | + | The Polarizable Embedding Coupled Cluster method \\ |
| - | 16:00 to 16:30 - Coffee Break | + | 16:00 to 16:30 - Coffee Break \\ |
| - | 16:30 to 16:55 - Denis Jacquemin | + | 16:30 to 16:55 - **Denis Jacquemin** \\ |
| - | Ab initio models for multi-photochromic entities | + | Ab initio models for multi-photochromic entities \\ |
| - | 16:55 to 17:20 - Gilles Frison | + | 16:55 to 17:20 - **Gilles Frison** \\ |
| - | Modeling the one-electron reduction of diprotonated peptides | + | Modeling the one-electron reduction of diprotonated peptides \\ |
| - | 17:20 to 17:40 - Miquel Huix-Rotllant | + | 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 | + | A hybrid exchange-correlation kernel with double excitation configurations for linear-response time-dependent density-functional theory |
| - | ==== Day 4 - March, 2nd 2012 ==== | + | ==== Day 4 - March 2nd 2012 ==== |
| Going further and think different: non UV/VIS spectroscopies and original methods | Going further and think different: non UV/VIS spectroscopies and original methods | ||
| - | 09:00 to 09:45 - Vincenzo Barone | + | 09:00 to 09:45 - **Vincenzo Barone** \\ |
| - | The QM/MM/PCM approach for absorption and fluorescence spectra | + | The QM/MM/PCM approach for absorption and fluorescence spectra \\ |
| - | 09:45 to 10:00 - Hossam Elgabarty | + | 09:45 to 10:00 - **Hossam Elgabarty** \\ |
| - | Xray-structure versus in-situ structure of C-Phycocyanin: Insight from first-principles NMR calculations. | + | Xray-structure versus in-situ structure of C-Phycocyanin: Insight from first-principles NMR calculations. \\ |
| - | 10:00 to 10:30 - Coffee Break | + | 10:00 to 10:30 - Coffee Break \\ |
| - | 10:30 to 10:55 - Michel Caffarel | + | 10:30 to 10:55 - **Michel Caffarel** \\ |
| - | Coupling QMC with MM or MD: A few remarks on perpectives | + | Coupling QMC with MM or MD: A few remarks on perpectives \\ |
| - | 10:55 to 11:15 - Emanuele Coccia | + | 10:55 to 11:15 - **Emanuele Coccia** \\ |
| - | Quantum Monte Carlo / Molecular Mechanics (QMC/MM): relaxed geometries of Retinal in gas phase and in Rhodopsin | + | Quantum Monte Carlo / Molecular Mechanics (QMC/MM): relaxed geometries of Retinal in gas phase and in Rhodopsin \\ |
| - | 11:15 to 12:00 - Closing Word | + | 11:15 to 12:00 - Closing Word \\ |
| - | ==== Participants ==== | + | ===== 3. Participants ===== |
| ^ **Country** ^ Family name ^ First name ^ Institution ^ | ^ **Country** ^ Family name ^ First name ^ Institution ^ | ||