Agenda

CT4OPTO AGENDA

CEST	Monday, June 14
Session 1/1	Investigating optical properties (1)

2:45 PM	Main Zoom Room opens
3:00 – 3:10 PM	Opening remarks
3:10 – 3:50 PM	Massimo Olivucci University of Siena & Bowling Green State University “On the fluorescence enhancement of arch neuronal optogenetic reporters”
3:50 – 4:30 PM	Dongping Zhong The Ohio State University “Light-induced charge transfer triggers dimer dissociation of UVR8 photoreceptor for possible optogenetics”
4:30 – 4:55 PM	Contributed talks: Nadja K. Singer University of Vienna “From taco to banana: turn-on mechanism of a  fluorescent probe for imaging GABAA receptors”  Laura Pedraza-González University of Siena “Automated QM/MM model screening of rhodopsin variants  displaying enhanced fluorescence”  Volha Chukhutsina Imperial College London “The keto group in β2 of the carotenoid tunes the orange  carotenoid protein photocycle kinetics” Ciro A. Guido University of Padova “Exploring the spatial features of electronic transitions in biomolecular systems by swift electrons”
4:55 – 5:25 PM	Coffee break & breakout rooms

Session 1/2

Investigating optical properties (2)

5:25 – 6:05 PM	Igor Schapiro The Hebrew University of Jerusalem “Insight into the spectral tuning mechanism of retinal proteins”
6:05 – 6:45 PM	Roberta Croce Vrije Universiteit Amsterdam “Breaking the red-limit: driving oxygenic photosynthesis with far-red light”

CEST	Tuesday, June 15
Session 2/1	Interplay between CT events and environmental factors

2:45 PM	Main zoom room opens
3:00 – 3:40 PM	Petra Imhof Freie Universität Berlin “Interplay of hydration, water mobility, and proton transfer in cytochrome c oxidase”
3:40 – 4:20 PM	Andrea Amadei University of Rome “Tor Vergata”  “On the modeling of charge transfer processes in complex chemical systems”
4:20 – 4:50 PM	Contributed talks Puja Goyal State University of New York “Modulation of adenosylcobalamin photochemistry by the CarH photoreceptor protein” Bryan Kudisch Princeton University “Active-site environmental factors customize the  photophysics of photoenzymatic old yellow enzymes” Matteo Capone University of L’Aquila “Multiscale modelling of the photoactivation of electron donor acceptor complexes in ene reductases” Ruibin Liang Texas Tech University “Light-activation mechanism of Channelrhodopsin 2” Fulvio Perrella University of Naples Federico II “Proton transfer in fluorescent proteins: a dynamical viewpoint on hydrogen bonds networks”
4:50 – 5:25 PM	Coffee break & breakout rooms

Session 2/2

Excited states dynamics (1)

5:25 – 6:05 PM	Gregory Scholes Princeton University “Electron transfer reactions: vibration and dielectric tuning”
6:05 – 6:45 PM	Benedetta Mennucci University of Pisa “From the light absorption by the embedded chromophore to the conformational change of the protein: can we simulate such a long travel in space and time?”

CEST	Wednesday, June 16
Session 3/1	Excited states dynamics (2)

10:45 AM	Main zoom room opens
11:00 – 11:40 AM	Nadia Rega University Federico II of Napoli & Center for Advanced Biomaterials for Healthcare “Probing relaxation mechanisms of photoinduced charge transfer phenomena: combining time-resolved vibrational analysis and ab-initio molecular dynamics”
11:40 – 12:20 AM	Basile Curchod Durham University “In silico photochemical experiments with non-Born-Oppenheimer molecular dynamics”
12:20 – 12:45 AM	Contributed talks Uriel N. Morzan International Centre for Theoretical Physics “Optical signature of strong hydrogen bonds” James Green CNR-IBB “A fragment based approach to the quantum dynamics of  multichromophoric systems: application to the GC DNA base pair” F. Di Maiolo Goethe Universität “Quantum molecular dynamics in out of equilibrium  environments: redfield-smoluchowski and hydrodynamic approaches” Pavel S. Rukin CNR-S3 Institute of Nanoscience “Theoretical study of internal conversion between B and Q bands in a functionalized porphyrin”
12:45 AM – 2:30 PM	Lunch break (breakout rooms 12:45 AM – 1:15 PM)

Session 3/2

Retinal and flavin based systems (1)

2:30 – 3:10 PM	Marco Garavelli University of Bologna “Modelling accurate photoinduced events and transient spectroscopies in biomolecules: the paradigmatic case of retinal systems”
3:10 – 3:50 PM	Sharon Hammes-Schiffer Yale University  “Nonequilibrium excited state dynamics of proton-coupled electron transfer in BLUF photoreceptor proteins”
3:50 – 4:15 PM	Contributed talks   Valeria Giliberti Istituto Italiano di Tecnologia “Conformational changes of light-sensitive membrane proteins determined by infrared difference nanospectroscopy” Luca Bellucci CNR-NEST Institute of Nanoscience “Relating retinal isomerization and deprotonation mechanism in Channelrhodopsin-2” Himanshu Bansal Dayalbagh Educational Institute  “Improved optogenetic retinal prostheses with Chrmine” Xiankun Li Princeton University “Ultrafast dynamics of light-induced charge transfer in Lactate Monooxygenase”
4:15 – 4:45 PM	Coffee break & breakout rooms

Session 3/3

Retinal and flavin based systems (2)

4:45 – 5:25 PM	Ana-Nicoleta Bondar Freie Universität Berlin “Proton transfers with dynamic hydrogen-bond networks”
5:25 – 6:05 PM	Andreas Möglich University of Bayreuth “Interplay of signals in Light-Oxygen-Voltage receptors”
18:05 – 18:30 PM	Prizes and closing remarks