e-EuCo-CTC 2021

CONFERENCE PROGRAMME

 

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Thursday, 18 November
Time (CET)
Speaker
Title
14:00
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
14:10
Péter G. Szalay, President of the Division of Theoretical and Computational Chemistry, EuChemS and Eötvös University, Hungary
Overview of the EuChemS Computational and Theoretical (CTC) Division
Artificial Intelligence in Chemical Research
Chair: Benoît Champagne
14.15
Keynote Speaker:
Teodoro Laino, IBM, Switzerland
14.45
Leticia Manén Freixa, Universitat Ramon Llull, Spain
Exploring Molecular Diversity in Drug Discovery: There is Plenty of Room at Markush’s
15.05
Theodorus P.M. Goumans, Software for Chemistry & Materials, the Netherlands
Accelerated Materials Innovation Through Machine-Learning Assisted Atomistic Modeling
15.25
Alexios Chatzigoulas, Biomedical Research Foundation, Academy of Athens, Greece
Predicting protein-membrane interfaces of peripheral membrane proteins using ensemble machine learning 
15.45 Coffee Break, Award Voting, Sponsor Presentation
Materials
Chair: Tanja van Mourik
16.00
Keynote Speaker:
Nong Artrith, Utrecht University, the Netherlands
16.30
Adriana Pietropaolo, Università di Catanzaro, Italy
Multi-replica biased sampling for photoswitchable conjugated frameworks
16.50
Daniel Reta, Euskal Herriko Unibertsitatea and Donostia International Physics Center, Spain
Ab initio spin dynamics of high-performing single molecule magnets
17.10
Camille Latouche, CNRS, Institut des Matériaux Jean Rouxel, Université de Nantes, France
Modelling excited states in solids: ZrO2:Ti and Scapolite as test cases
17.30
Coffee Break, Award Voting, Sponsor Presentation
Flash Presentations – Artificial Intelligence in Chemical Research
Chair: Hans Peter Lüthi
17.40
Raúl Pérez-Soto, Institute of Chemical Research of Catalonia, Spain
Benchmarking clustering algorithms for macrocyclic conformational sampling
17.44
Siddharth S. Ghule, CSIR-National Chemical Laboratory, India
Predicting the Redox Potentials of Phenazine Derivatives using DFT Assisted Machine Learning
17.48
Ramon A Miranda Quintana, University of Florida, USA
Tackling Big Data problems in chemistry with extended similarity indices
17.52
Endika Torres, Instituto Quimíco de Sarriá, Spain
Design and synthesis of multitarget Tyrosine Kinase Inhibitors for pancreatic cancer
17.55
Short Break
Flash Presentations – Materials
Chair: Mercè Deumal
18.00
Yannik Schütze, Helmholtz Zentrum Berlin für Materialien und Energie, Germany
Combined first principles-statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based lithium-sulfur (Li-S) batteries
18.04
Estefanía Díaz López, Universitat Autònoma de Barcelona, Spain
CO2 hydrogenation to methanol led by the Cu-Mo2C interface
18.08
Kalishankar Bhattacharyya, Max-Planck-Institut für Kohlenforschung, Germany
Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study
18.12
Manuel J Kolb, University of Barcelona IQTC, Spain
Structure Sensitive Scaling Relations among Carbon-Containing Species
18.16
Saeed Amirjalayer, University of Münster, Germany
On the cooperative interplay of molecular machines embedded in functional materials
18.20
Jordi Poater, Universitat de Barcelona, Spain
Non-covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications
18.25
Short Break
Flash Presentations – Biomolecular Systems
Chair: Zoe Cournia
18.30
Cristian Privat Contreras, University of Barcelona, Spain
Deciphering Constant pH Molecular Dynamics in Short Peptides
18.34
Giacomo Salvadori, University of Pisa, Italy
On the photoactivation of a bacteriophytochrome through a QM/MM Surface Hopping approach
18.38
Marcel Bermudez, University of Münster, Germany
A dynamic view on receptor-ligand interactions
18.42
Oksana Azpitarte, University of the Basque Country, Spain
Structural and conformational study of FMN-containing miniSOG
18.46
Liadys Mora Lagares, National Institute of Chemistry Theory Department, Slovenia
Structure-Function Relationships in the Human P-glycoprotein (ABCB1): Insights from Molecular Dynamics Simulations
18.50
Jose Y. Kaneti, Institute of Organic Chemistry with Centre of Phytochemistry, Bulgaria
Large Scale DFT and Explicitly Correlated MO Computations on Guanine Quadruplexes and their Heterocyclic Adducts
18.54
Sofia Slavova, Bulgarian Academy of Sciences Theoretical and Computational Chemistry, Bulgaria
A theoretical study of pyrimidine nucleobases formation from formamide
End of first day



Friday, 19 November
Time (CET)
Speaker
Title
14:00
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
Biomolecular Systems
Chair: Zoe Cournia
14.10
Keynote Speaker:
Stefan Güssregen, Sanofi-Aventis, GmbH, Germany
14.40
Markéta Paloncýová, Czech Advanced Technology and Research Institute, Czech Republic
Lipids in SARS-CoV-2 Vaccines: From Membrane Structure to Interaction with mRNA Fragments
15.00
Birgit Strodel, Forschungszentrum Jülich, Germany
Effects of in vivo conditions on peptide aggregation: computational approaches
15.20
Pedro Fernandes, University of Porto, Portugal
Fine details of the pre-organization of enzyme active sites and their role in enzyme catalysis and engineering
15.40
Katarina Nikolic, University of Belgrade, Serbia
Epigenetic drug discovery: Successful examples of Computer-Aided Drug Designing of Histone Deacetylase (HDAC6 and SIRT2) and Histone Methyltransferase (DOT1L) inhibitors
16.00
Coffee Break, Award Voting, Sponsor Presentation
Electronic Structure
Chair: Ivelina Georgieva
16.15
Keynote Speaker:
Markus Reiher, ETH Zürich, Switzerland
16.45
Boris Maryasin, University of Vienna, Austria
Computationally Driven Organic Chemistry: Making Theory Practical
17.05
Anna Hehn, University of Zurich, Switzerland
Increasing efficiency for theoretical absorption and emission spectroscopy of extended systems
17.25
Daniel Escudero, Katholieke Universiteit te Leuven, Belgium
Benchmarking excited state decay rate calculations
17.45
 Coffee Break, Award Voting, Sponsor Presentation
Flash Presentations – Biomolecular Systems
Chair: Stefan Kast
18.00
Nicolas Chéron, CNRS & Ecole Normale Supérieure, France
Binding site of bicarbonate in PEP Carboxylase
18.04
Charlotte Bouquiaux, University of Namur, Belgium
Multiscale Theoretical Investigation of the Second Harmonic Generation of Di-8-ANEPPS in (Un)Saturated Lipid Bilayers: Effect of the Cholesterol Content
18.08
Pierre Beaujean, University of Namur, Belgium
All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins
18.12
Maria G. Khrenova, Lomonosov Moscow State University, Russia
Mechanistic and electronic structure aspects of the N-acetyl-L-aspartyl-L-glutamate hydrolysis by glutamate carboxypeptidase
18.16
Sergey Katsyuba, A.E. Arbuzov Institute of Organic and Physical Chemistry, Russia
How to Simulate Infrared Spectra of Conformationally Flexible Molecules in Liquids and in Hydrogen-Bonded Solvents
18.20
Goedele Roos, Université de Lille, France
Histidine versus cysteine bearing heme-dependent halogen peroxidases: parallels and differences for Cl- oxidation
18.24
Shaima Hashem, University of Pisa, Italy
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain
18.28
Isabelle Navizet, Université Gustave Eiffel, France
QM/MM studies of bioluminescent systems
18.32
Short Break
Flash Presentations – Electronic Structure
Chair: Péter G. Szalay
18.40
Sergei F. Vyboishchikov, University of Girona, Spain
Fast non-iterative calculation of solvation energies of molecules and ions
18.44
Carlos M. R. Rocha, Leiden University, the Netherlands
Pushing the boundaries of electronic structure theory: theoretical spectroscopic characterization of small intersterstellar anions – the case of C2N-
18.48
Stefano Evangelisti, Université Toulouse III, France
Clifford Boundary Conditions for Periodic Systems
18.52
Kati Finzel, Technische Universität Dresden, Germany
The bifunctional formalism – An alternative treatment of density functionals
18.56
Coen de Graaf, University Rovira i Virgili, Spain
Intermolecular energy and electron transfer through non-orthogonal configuration interaction
19.00
Silvia Escayola, University of Girona, Spain
Tuning the Aromaticity of Excited para-quinodimethanes
19.05
Concluding Remarks
End of conference