Saturday |
1:30 pm - 4:30 pm | Arrival and Check-in |
3:00 pm - 3:15 pm | Introductory Comments by GRC Site Staff / Welcome by the GRS Conference Chair |
3:15 pm - 4:00 pm | Assembly and Polymerization |
| Discussion Leader: Trayder Thomas (Monash University, Australia) |
3:15 pm - 3:20 pm | Opening Remarks |
3:20 pm - 3:35 pm | Maren Podewitz (University of Innsbruck, Austria) "Novel Cationic Mo-Alkylidene Catalysts Can Tolerate Functional Groups in Olefin Metathesis" |
3:35 pm - 3:40 pm | Discussion |
3:40 pm - 3:55 pm | Tamás Földes (Research Centre for Natural Sciences, Hungarian Academy of Sciences, Hungary) "Combined Computational-Experimental Study on Organocatalytic Michael Reactions" |
3:55 pm - 4:00 pm | Discussion |
4:00 pm - 5:30 pm | Poster Session |
5:30 pm - 7:30 pm | Catalysis
and Reaction Mechanisms |
| Discussion Leader: Vito Genna (Istituto Italiano di Tecnologia (IIT), Italy) |
5:30 pm - 5:45 pm | Anna Tomberg (McGill University, Canada) "Reactive Metabolites Prediction: What Can Molecular Orbitals Tell Us?" |
5:45 pm - 5:55 pm | Discussion |
5:55 pm - 6:10 pm | Neha Vithani (Indian Institute of Technology Kanpur, India) "Elucidating the GTP Hydrolysis Mechanism in FeoB – A Hydrophobic Amino Acid Substituted GTPase" |
6:10 pm - 6:20 pm | Discussion |
6:20 pm - 6:35 pm | Anna Grzybkowska (Lodz University of Technology, Poland) "QM/MM Studies on the Hydrolysis of s-Triazines Catalyzed by TrzN" |
6:35 pm - 6:45 pm | Discussion |
6:45 pm - 7:00 pm | Nicolas Cheron (Ecole Normale Superieure, France) "On the Role of Water in Enzyme Catalysis" |
7:00 pm - 7:10 pm | Discussion |
7:10 pm - 7:25 pm | Kate Horner (Durham University, United Kingdom) "Magnetic Shielding Study of Urea-Based Gelators" |
7:25 pm - 7:30 pm | Discussion |
8:00 pm | Dinner |
Sunday |
7:30 am - 8:30 am | Breakfast |
9:00 am - 11:00 am | Methods
for Kinetics and Thermodynamics |
| Discussion Leader: Pedro Ojeda (Umeå University, Sweden) |
9:00 am - 9:15 am | Otávio Beruski (São Carlos Institute of Chemistry, University of São Paulo, Brazil) "Stochastic Electrochemical Kinetics" |
9:15 am - 9:25 am | Discussion |
9:25 am - 9:40 am | Mazen Ahmad (Max Planck Institute for Informatics, Germany) "Free Energy Computation and Decomposition Based on Information Theory" |
9:40 am - 9:50 am | Discussion |
9:50 am - 10:05 am | Trayder Thomas (Monash University, Australia) "Optimizing Markov
State Models to Characterize Ligand Binding Pathways" |
10:05 am - 10:10 am | Discussion |
10:10 am - 10:25 am | Christoph Grebner (AstraZeneca, Sweden) "Integration of Experimentally Derived Driving Modes in Ligand-Protein Sampling to Improve Modeling of Protein Dynamics" |
10:25 am - 10:35 am | Discussion |
10:35 am - 10:50 am | Josef Melcr (Institute of Organic Chemistry and Biochemistry AS CR, v.v.i., Czech Republic) "Development of Membrane-Bound Probes of Cellular Functions" |
10:50 am - 11:00 am | Discussion |
11:00 am - 12:30 pm | Poster Session |
| Coffee will be served in the poster area from 11:00 am - 11:30 am |
12:30 pm | Lunch |
1:30 pm - 2:30 pm | Allostery and Cooperativity in Biomolecules |
| Discussion Leader: Kate Horner (Durham University, United Kingdom) |
1:30 pm - 1:45 pm | Vito Genna (Istituto Italiano di Tecnologia (IIT), Italy) "Cooperative Motion of a Key Positively Charged Residue and Metal Ions for DNA Repair Catalyzed by Y-Family Polymerases" |
1:45 pm - 1:50 pm | Discussion |
1:50 pm - 2:05 pm | Reynier Suardiaz (King's College London, United Kingdom) "Identification of an Arginine Finger for the Pyrophosphatase dUTPases" |
2:05 pm - 2:10 pm | Discussion |
2:10 pm - 2:25 pm | Pedro Ojeda (Umeå University, Sweden) "Enzyme Dynamics and Free Energy Landscape of Adenylate Kinase" |
2:25 pm - 2:30 pm | Discussion |
2:30 pm - 3:00 pm | Evaluation Period |
| Fill in GRS Evaluation Forms |
3:00 pm | Seminar Concludes |