New QM/MM opportunities for in silico macromolecular photochemistry

Location: Salle de réunion LR6 C 023, Centre Blaise Pascal, ENS-Lyon, France
February 28, 2012 to March 2, 2012
Website of the workshop
Booklet of abstracts

Organizing committee:

• Antonio Monari ( University of Lorraine-Nancy, France)
• Elise Dumont (Ecole Normale Supérieure de Lyon, France)
• Yohann Moreau (University Joseph Fourier, Grenoble, France)
• Nicolas Ferré ( University of Aix-Marseille, France)

Administrative coordination:

• Samantha Barendson, CBP, ENS de Lyon, France (samantha.barendson @ ens-lyon.fr)

The workshop is supported by:
CECAM
Réseau Français de Chimie Théorique
Région Rhône-Alpes
Bull
SCF Lorraine

Sunlight is the predominant energy on Earth, and a key factor in photosynthesis. It is intimately related to life. The in-depth understanding of the nature of electronic excited states in biological or other complex systems is uncontestedly one of the key subjects in present days chemical and physical sciences.

Interaction between light and matter has indeed many important consequences in biological process or in advanced materials elaboration. From the comprehension of physiological process (for instance vision) to the development of phototherapeutic drugs, from the elaboration of molecular photoelectronic devices to the design of efficient solar cells.

In all these cases, the interplay of the molecular and macromolecular environment should be taken into account as precisely as possible to get a meaningful description and hence to allow for a predictive approach and molecular design.

New and more powerful techniques, both theoretical and experimental, have emerged. Hybrid QM/MM methodologies have proven to be capable to provide such a description to reproduce experimental data and to give them a deeper insight.

In our workshop, the state of the art of the different approaches will be presented, their limitation and the need of of development will be underlined, the interaction between theory and experience will especially be considered.

Together with cutting-edge scientific results, considerable amount of time will be devoted to discussion between the different participants.

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).

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

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 PIquemal
Coupling hybrid QM/MM methods and quantum interpretative techniques.

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

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