The order of the sessions and titles of particular lectures may change.
*Registration will be open throughout the duration of the conference, so those who do not register on Sunday will be able to register later.

Day 0 - 18 September 2022 (Sunday)

  • 14:00 - 20:00

    Registration*

Day 1 - 19 September 2022 (Monday)

  • 9:00 - 9:10

    Opening ceremony

  • 9:10 - 11:10

    Session I: Materials for anticancer therapy

  • 9:10 - 9:40

    Jolanta Grembecka Structure-based development of menin inhibitors for leukemia treatment: from benchside to the clinic

  • 9:40 - 10:10

    Michael Mitchell Biomaterials for Cancer Immunotherapy and Genome Editing

  • 10:10 - 10:40

    Tomasz Cierpicki Development of novel epigenetic inhibitors for cancer therapy

  • 10:40 - 11:10

    Seungpyo Hong Versatile Dendritic Nanoparticles for Immunotherapy and Biomarker Development

  • 11:10 - 11:30

    Coffee break

  • 11:30 - 14:00

    Session II: Molecular anions

  • 11:30 - 12:00

    Kit H. Bowen Anion Photoelectron Spectroscopy: Negative Ions with Very Weakly Bound Excess Electrons and the Role of Electron-Induced Proton Transfer in Cluster Anions

  • 12:00 - 12:30

    Xue-Bin Wang Cryogenic Photoelectron Spectroscopy of Microsolvated Anions and Hydrogen Bonded Clusters

  • 12:30 - 13:00

    Janina Kopyra Irradiation of biologically relevant molecules by low energy electrons

  • 13:00 - 13:30

    Stephan Denifl Low-energy electron attachment to potential radiosensitizers

  • 13:30 - 14:00

    Ilko Bald Low-energy electron induced processes in biological and plasmonic materials - implications for cancer treatment and catalysis

  • 14:00 - 15:30

    Lunch

  • 15:30 - 17:30

    Poster session I

  • 17:30 - 20:00

    Welcome meeting

Day 2 - 20 September 2022 (Tuesday)

  • 9:00 - 11:00

    Session III: Theozymes - theoretically designed biocatalysts

  • 9:00 - 9:30

    Nohad Gresh Toward large-scale polarizable molecular dynamics of Zn-metalloprotein-inhibitor complexes

  • 9:30 - 10:00

    Pedro Fernandes The Interplay Between Enzyme Flexibility, Reaction Mechanism and Reaction Rate

  • 10:00 - 10:30

    Jaroslav Burda QM/MM MD approach to interaction of hydrated mercury cation with thymine in the solution with variable pH

  • 10:30 - 11:00

    W. Andrzej Sokalski Applications of catalytic fields in deeper understanding of enzyme catalysis origins and inverse theozyme design

  • 11:00 - 11:30

    Coffee break

  • 11:30 - 13:00

    Session IV: Modelling catalytic reactions

  • 11:30 - 12:00

    Wojciech Macyk Selected aspects of modeling of photocatalytic reactions

  • 12:00 - 12:30

    Detlef Bahnemann Mechanism(s) of Photocatalytic Processes: Revisited!

  • 12:30 - 13:00

    Rafał Szabla Modelling electron transfer reactions in bioorganic systems

  • 13:00 - 13:30

    Marcin Hoffman Hydrosilylation versus Hydrogermylation of Alkenes – DFT Studies on Reactions’ Mechanisms

  • 13:30 - 15:00

    Lunch

  • 15:00 - 16:30

    Session V: Advances in computational methodologies

  • 15:00 - 15:30

    Piotr Piecuch Approaching Exact Quantum Chemistry by Stochastic Wave Function Sampling and Deterministic Coupled-Cluster Computations

  • 15:30 - 16:00

    Tomasz Wesołowski Recent progress In Frozen-Density Embedding Theory based multi-level simulations for condensed phase

  • 16:00 - 16:30

    Timothy Clark Molecular-Orbital theory for very large systems with non-covalent interactions

  • 16:30 - 16:45

    oral presentation

  • 16:45 - 17:00

    Coffee break

  • 17:00 - 19:00

    Poster session II

  • 19:00 - 21:00

    Dinner

Day 3 - 21 September 2022 (Wednesday)

  • 9:00 - 11:00

    Session VI: Electrochemical cells and batteries

  • 9:00 - 9:30

    Jerzy Leszczynski Development and Evaluation of Solar Cell Components

  • 9:30 - 10:00

    Andrzej Eilmes Classical and ab initio molecular dynamics modeling of interactions in electrolytes for Me-ion batteries

  • 10:00 - 10:30

    Artur Michalak Theoretical study on polymeric materials for fuel-cell applications

  • 10:30 - 10:45

    oral presentation

  • 10:45 - 11:00

    oral presentation

  • 11:00 - 11:30

    Coffee break

  • 11:30 - 13:00

    Session VII: Hydrogen storage materials modelling

  • 11:30 - 12:00

    George Froudakis Traditional theoretical methodologies vs novel machine learning techniques for addressing the gas storage problem in nanoporous materials

  • 12:00 - 12:30

    Donald Siegel Discovery of Metal-Organic Frameworks for Hydrogen Storage: High-Throughput Screening, Machine Learning, and Experimental Demonstration

  • 12:30 - 12:45

    oral presentation

  • 12:45 - 13:00

    oral presentation

  • 13:00 - 15:00

    Lunch

  • 15:00 - 19:00

    Excursion

  • 19:00 - 22:00

    Conference dinner

Day 4 - 22 September 2022 (Thursday)

  • 10:00 - 11:30

    Session VIII: Miscallenous applications of theoretical methods to molecular materials - part I

  • 10:00 - 10:30

    Seungpyo Hong Versatile Dendritic Nanoparticles for Immunotherapy and Biomarker Development

  • 10:30 - 11:00

    Tomasz Puzyn Chemioinformatics for materials safe-by-design

  • 11:00 - 11:30

    Mariusz Makowski Importance of structure-activity relationship (SAR) studies of sulfonamide moiety in current and future therapy

  • 11:30 - 12:00

    Coffee break

  • 12:00 - 14:00

    Session IX: Miscallenous applications of theoretical methods to molecular materials - part II

  • 12:00 - 12:30

    Jacek Korchowiec Lung surfactant monolayer - a good natural barrier against pollutants

  • 12:30 - 13:00

    Piotr Paneth Isotopic consequences of non-covalent interactions

  • 13:00 - 13:30

    Jacek Czub Mechanisms of ion translocation through transmembrane channels revealed by molecular dynamics simulations

  • 13:30 - 13:45

    oral presentation

  • 13:45 - 14:00

    oral presentation

  • 14:00 - 14:10

    Closing ceremony

  • 14:10 - 16:00

    Lunch

Organizer

Satellite Organizer

Honorary Organizers

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