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Les deux révisions précédentes Révision précédente Prochaine révision | Révision précédente | ||
animation:workshops:2012:qmmm [2012/12/13 16:50] sbarends |
animation:workshops:2012:qmmm [2013/02/01 08:30] sbarends [New QM/MM opportunities for in silico macromolecular photochemistry] |
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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: | ||
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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 ===== |
- | ^ Country ^ Family name ^ First name ^ Institution ^ | + | ==== Day 1 - Feb. 28th 2012 ==== |
- | | Austria | Leticia| Gonzalez | (Universität Wien · Institut für Theoretische Chemie) | | + | |
- | | Belgium | Thibaud | Etienne | (Fundp Namur) | | + | From light to bio, advanced methods for advanced applications |
- | | Canada | Greg | Scholes | (University of Toronto) | | + | |
- | | Denmark | Kristian | Sneskov | (Aarhus University) | | + | 14:00 to 14:30 - Welcome \\ |
- | | France | Xavier | Assfeld | (Université de Lorraine, Nancy) | | + | 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: effect on UV-Visible spectra of ruthenium complex \\ | ||
+ | 15:35 to 16:00 -** Marco Garavelli** \\ | ||
+ | Retinal chromophores and rhodopsins photophysics: a computational perspective \\ | ||
+ | 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: Insight from first-principles NMR calculations. \\ | ||
+ | 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 ^ | ||
+ | | **Austria** | Leticia| Gonzalez | (Universität Wien · Institut für Theoretische Chemie) | | ||
+ | | **Belgium** | Thibaud | Etienne | (Fundp Namur) | | ||
+ | | **Canada** | Greg | Scholes | (University of Toronto) | | ||
+ | | **Denmark** | Kristian | Sneskov | (Aarhus University) | | ||
+ | | **France** | Xavier | Assfeld | (Université de Lorraine, Nancy) | | ||
| | Marie-Christine | Bacchus | (LASIM) | | | | Marie-Christine | Bacchus | (LASIM) | | ||
| | Marie-Laure | Bonnet | (LCT Université Pierre et Marie curie) | | | | Marie-Laure | Bonnet | (LCT Université Pierre et Marie curie) | | ||
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| | Philippe | Sautet | (Ecole Normale Supérieure de Lyon) | | | | Philippe | Sautet | (Ecole Normale Supérieure de Lyon) | | ||
| | Thibaut | Very | (Université de Lorraine) | | | | Thibaut | Very | (Université de Lorraine) | | ||
- | | Germany | Christoph | Allolio | (Freie Universität Berlin) | | + | | **Germany** | Christoph | Allolio | (Freie Universität Berlin) | |
| | Marcus | Boeckmann | (Ruhr-Universitaet Bochum) | | | | Marcus | Boeckmann | (Ruhr-Universitaet Bochum) | | ||
| | Tatiana | Domratcheva | (MPI-Heidelberg) | | | | Tatiana | Domratcheva | (MPI-Heidelberg) | | ||
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| | Anikó | Udvarhelyi | (Max Planck Institute for Medical Research) | | | | Anikó | Udvarhelyi | (Max Planck Institute for Medical Research) | | ||
| | Tobias | Watermann | (Freie Universität Berlin) | | | | Tobias | Watermann | (Freie Universität Berlin) | | ||
- | | Italy | Vincenzo | Barone | (Scuola Normale Superiore Pisa) | | + | | **Italy** | Vincenzo | Barone | (Scuola Normale Superiore Pisa) | |
| | Emanuele | Coccia | (Università degli Studi dell''Aquila) | | | | Emanuele | Coccia | (Università degli Studi dell''Aquila) | | ||
| | Marco | Garavelli | (Universita di Bologna) | | | | Marco | Garavelli | (Universita di Bologna) | | ||
| | Massimo | Olivucci | (Dipartimento di Chimica, Università di Siena, Italy Department of Chemistry and Biochemistry, Ohio State University, USA) | | | | Massimo | Olivucci | (Dipartimento di Chimica, Università di Siena, Italy Department of Chemistry and Biochemistry, Ohio State University, USA) | | ||
| | Nicola | Zanna | (Organic Chemistry Departement University of Bologna) | | | | Nicola | Zanna | (Organic Chemistry Departement University of Bologna) | | ||
- | | Norway Luca | Frediani | (Center for Theoretical and Computational Chemistry, University of Tromsoe, Norway) | | + | | **Norway** | Luca | Frediani | (Center for Theoretical and Computational Chemistry, University of Tromsoe, Norway) | |
| | Kenneth | Ruud | (Center for Theoretical and Computational Chemistry, University of Tromsoe, Norway) | | | | Kenneth | Ruud | (Center for Theoretical and Computational Chemistry, University of Tromsoe, Norway) | | ||
| | Arnfinn | Hykkerud Steindal | (CTCC, University of Tromsø) | | | | Arnfinn | Hykkerud Steindal | (CTCC, University of Tromsø) | | ||
- | | South Africa | Isabelle | Navizet | (University of the Witwatersrand) | | + | | **South Africa** | Isabelle | Navizet | (University of the Witwatersrand) | |
- | | Switzerland | Pablo | Campomanes | (Swiss Federal Institute of Technology EPF-Lausanne, Switzerland) | | + | | **Switzerland** | Pablo | Campomanes | (Swiss Federal Institute of Technology EPF-Lausanne, Switzerland) | |
- | | USA | Anna | Krylov | (University Southern California) | | + | | **USA** | Anna | Krylov | (University Southern California) | |
| | Deyana | Tchitchekova | (Dept Chem, Univ Massachusetts) | | | | Deyana | Tchitchekova | (Dept Chem, Univ Massachusetts) | | ||