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Thursday, 18 November
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Time (CET)
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Speaker
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Title
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14:00
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Zoe Cournia, Biomedical Research Foundation, Academy of Athens, Greece, Chair
Hans Peter Luethi, ETH Zürich and Swiss Chemical Society, Switzerland, co-Chair |
Opening Remarks & Logistics
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14:10
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Péter G. Szalay, President of the Division of Theoretical and Computational Chemistry, EuChemS and Eötvös University, Hungary
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Overview of the EuChemS Computational and Theoretical (CTC) Division
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| Artificial Intelligence in Chemical Research Chair: Benoît Champagne |
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14.15
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Keynote Speaker:
Teodoro Laino, IBM, Switzerland
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14.45
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Leticia Manén Freixa, Universitat Ramon Llull, Spain
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Exploring Molecular Diversity in Drug Discovery: There is Plenty of Room at Markush’s
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15.05
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Theodorus P.M. Goumans, Software for Chemistry & Materials, the Netherlands
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Accelerated Materials Innovation Through Machine-Learning Assisted Atomistic Modeling
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15.25
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Alexios Chatzigoulas, Biomedical Research Foundation, Academy of Athens, Greece
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Predicting protein-membrane interfaces of peripheral membrane proteins using ensemble machine learning
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| 15.45 | Coffee Break, Award Voting, Sponsor Presentation | |
| Materials Chair: Tanja van Mourik |
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16.00
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Keynote Speaker:
Nong Artrith, Utrecht University, the Netherlands
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16.30
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Adriana Pietropaolo, Università di Catanzaro, Italy
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Multi-replica biased sampling for photoswitchable conjugated frameworks
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16.50
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Daniel Reta, Euskal Herriko Unibertsitatea and Donostia International Physics Center, Spain
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Ab initio spin dynamics of high-performing single molecule magnets
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17.10
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Camille Latouche, CNRS, Institut des Matériaux Jean Rouxel, Université de Nantes, France
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Modelling excited states in solids: ZrO2:Ti and Scapolite as test cases
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17.30
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Coffee Break, Award Voting, Sponsor Presentation
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| Flash Presentations – Artificial Intelligence in Chemical Research Chair: Hans Peter Lüthi |
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17.40
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Raúl Pérez-Soto, Institute of Chemical Research of Catalonia, Spain
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Benchmarking clustering algorithms for macrocyclic conformational sampling
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17.44
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Siddharth S. Ghule, CSIR-National Chemical Laboratory, India
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Predicting the Redox Potentials of Phenazine Derivatives using DFT Assisted Machine Learning
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17.48
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Ramon A Miranda Quintana, University of Florida, USA
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Tackling Big Data problems in chemistry with extended similarity indices
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17.52
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Endika Torres, Instituto Quimíco de Sarriá, Spain
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Design and synthesis of multitarget Tyrosine Kinase Inhibitors for pancreatic cancer
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17.55
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Short Break
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Flash Presentations – Materials
Chair: Mercè Deumal |
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18.00
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Yannik Schütze, Helmholtz Zentrum Berlin für Materialien und Energie, Germany
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Combined first principles-statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based lithium-sulfur (Li-S) batteries
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18.04
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Estefanía Díaz López, Universitat Autònoma de Barcelona, Spain
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CO2 hydrogenation to methanol led by the Cu-Mo2C interface
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18.08
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Kalishankar Bhattacharyya, Max-Planck-Institut für Kohlenforschung, Germany
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Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study
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18.12
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Manuel J Kolb, University of Barcelona IQTC, Spain
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Structure Sensitive Scaling Relations among Carbon-Containing Species
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18.16
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Saeed Amirjalayer, University of Münster, Germany
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On the cooperative interplay of molecular machines embedded in functional materials
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18.20
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Jordi Poater, Universitat de Barcelona, Spain
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Non-covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications
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18.25
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Short Break
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Flash Presentations – Biomolecular Systems
Chair: Zoe Cournia |
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18.30
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Cristian Privat Contreras, University of Barcelona, Spain
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Deciphering Constant pH Molecular Dynamics in Short Peptides
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18.34
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Giacomo Salvadori, University of Pisa, Italy
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On the photoactivation of a bacteriophytochrome through a QM/MM Surface Hopping approach
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18.38
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Marcel Bermudez, University of Münster, Germany
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A dynamic view on receptor-ligand interactions
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18.42
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Oksana Azpitarte, University of the Basque Country, Spain
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Structural and conformational study of FMN-containing miniSOG
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18.46
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Liadys Mora Lagares, National Institute of Chemistry Theory Department, Slovenia
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Structure-Function Relationships in the Human P-glycoprotein (ABCB1): Insights from Molecular Dynamics Simulations
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18.50
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Jose Y. Kaneti, Institute of Organic Chemistry with Centre of Phytochemistry, Bulgaria
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Large Scale DFT and Explicitly Correlated MO Computations on Guanine Quadruplexes and their Heterocyclic Adducts
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18.54
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Sofia Slavova, Bulgarian Academy of Sciences Theoretical and Computational Chemistry, Bulgaria
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A theoretical study of pyrimidine nucleobases formation from formamide
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End of first day
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| Friday, 19 November | ||
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Time (CET)
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Speaker |
Title
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14:00
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Zoe Cournia, Biomedical Research Foundation, Academy of Athens, Greece, Chair
Hans Peter Luethi, ETH Zürich and Swiss Chemical Society, Switzerland, co-Chair
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Opening Remarks & Logistics
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| Biomolecular Systems Chair: Zoe Cournia |
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14.10
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Keynote Speaker:
Stefan Güssregen, Sanofi-Aventis, GmbH, Germany
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14.40
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Markéta Paloncýová, Czech Advanced Technology and Research Institute, Czech Republic
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Lipids in SARS-CoV-2 Vaccines: From Membrane Structure to Interaction with mRNA Fragments
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15.00
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Birgit Strodel, Forschungszentrum Jülich, Germany
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Effects of in vivo conditions on peptide aggregation: computational approaches
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15.20
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Pedro Fernandes, University of Porto, Portugal
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Fine details of the pre-organization of enzyme active sites and their role in enzyme catalysis and engineering
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15.40
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Katarina Nikolic, University of Belgrade, Serbia
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Epigenetic drug discovery: Successful examples of Computer-Aided Drug Designing of Histone Deacetylase (HDAC6 and SIRT2) and Histone Methyltransferase (DOT1L) inhibitors
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16.00
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Coffee Break, Award Voting, Sponsor Presentation
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| Electronic Structure Chair: Ivelina Georgieva |
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16.15
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Keynote Speaker:
Markus Reiher, ETH Zürich, Switzerland
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16.45
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Boris Maryasin, University of Vienna, Austria
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Computationally Driven Organic Chemistry: Making Theory Practical |
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17.05
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Anna Hehn, University of Zurich, Switzerland
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Increasing efficiency for theoretical absorption and emission spectroscopy of extended systems |
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17.25
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Daniel Escudero, Katholieke Universiteit te Leuven, Belgium
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Benchmarking excited state decay rate calculations |
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17.45
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Coffee Break, Award Voting, Sponsor Presentation | |
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Flash Presentations – Biomolecular Systems
Chair: Stefan Kast
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18.00
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Nicolas Chéron, CNRS & Ecole Normale Supérieure, France
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Binding site of bicarbonate in PEP Carboxylase
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18.04
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Charlotte Bouquiaux, University of Namur, Belgium
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Multiscale Theoretical Investigation of the Second Harmonic Generation of Di-8-ANEPPS in (Un)Saturated Lipid Bilayers: Effect of the Cholesterol Content
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18.08
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Pierre Beaujean, University of Namur, Belgium
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All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins
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18.12
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Maria G. Khrenova, Lomonosov Moscow State University, Russia
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Mechanistic and electronic structure aspects of the N-acetyl-L-aspartyl-L-glutamate hydrolysis by glutamate carboxypeptidase
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18.16
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Sergey Katsyuba, A.E. Arbuzov Institute of Organic and Physical Chemistry, Russia
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How to Simulate Infrared Spectra of Conformationally Flexible Molecules in Liquids and in Hydrogen-Bonded Solvents
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18.20
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Goedele Roos, Université de Lille, France
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Histidine versus cysteine bearing heme-dependent halogen peroxidases: parallels and differences for Cl- oxidation
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18.24
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Shaima Hashem, University of Pisa, Italy
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From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain
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18.28
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Isabelle Navizet, Université Gustave Eiffel, France
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QM/MM studies of bioluminescent systems
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18.32
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Short Break
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Flash Presentations – Electronic Structure
Chair: Péter G. Szalay
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18.40
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Sergei F. Vyboishchikov, University of Girona, Spain
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Fast non-iterative calculation of solvation energies of molecules and ions
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18.44
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Carlos M. R. Rocha, Leiden University, the Netherlands
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Pushing the boundaries of electronic structure theory: theoretical spectroscopic characterization of small intersterstellar anions – the case of C2N-
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18.48
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Stefano Evangelisti, Université Toulouse III, France
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Clifford Boundary Conditions for Periodic Systems
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18.52
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Kati Finzel, Technische Universität Dresden, Germany
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The bifunctional formalism – An alternative treatment of density functionals
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18.56
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Coen de Graaf, University Rovira i Virgili, Spain
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Intermolecular energy and electron transfer through non-orthogonal configuration interaction
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19.00
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Silvia Escayola, University of Girona, Spain
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Tuning the Aromaticity of Excited para-quinodimethanes
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19.05
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Concluding Remarks
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End of conference
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