Programme

Registration*

Opening ceremony - Vice-Rector for Research of the University of Gdańsk, Prof. Wiesław Laskowski and Chairman of the MDMM 2022 conference, Prof. Janusz Rak

Session I: Materials for medical treatment - part I (chair: L. Gorb)

Jolanta Grembecka Structure-based Development of Menin Inhibitors for Leukemia Treatment: from Benchside to the Clinic

Michael Mitchell Biomaterials for Cancer Immunotherapy and Genome Editing

Tomasz Cierpicki Role of the Dynamics in Assessing Protein Druggability

Coffee break

Session II: Materials for medical treatment - part II (chair: M. Mitchell)

Seungpyo Hong Dendritic Nanoparticle Platform for Enhanced Cancer Immunotherapy

Leonid Gorb Static and Dynamic DFT Calculations of DNA mini-helixes

Oral presentations

Joao Ameixa Mechanisms of Radiosensitization in Fluorinated DNA: DNA Origami Studies (Young Researcher Award)

Anna Stachowicz-Kuśnierz Congo Red as a Supramolecular Carrier System for Doxorubicin: an Approach to Understand the Mechanism of Action

Farhad Izadi Decomposition of the Sanazole Radiosensitizer by Low-Energy Electrons

Joanna Panecka-Hofman Non-Equilibrium Simulations of Pteridine Reductase 1 Reveal its Flexibility Hot-Spots

Magdalena Muszyńska Characterizing Molecular Machines Using SwitchSENSE® Technology (Sponsor presentation, Dynamic Biosensors)

Lunch

Session III: Molecular anions - part I (chair: S. Denifl)

Kit H. Bowen Electron Induced Proton Transfer

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

Poster session and coffee - odd posters' numbers

Welcome meeting

Session IV: Materials for medical treatment - part III (chair: J. Rak)

Sylwia Rodziewicz-Motowidło How to Become a Cyborg to Live Longer? New Biomaterials in the Regeneration Process

Session V: Theozymes - theoretically designed biocatalysts (chair: M. Hoffmann)

Nohad Gresh Simulations of Ligand-Zn-Eetalloenzyme Complexes. Prospects for Large-Scale Polarizable MD Simulations of Ligand-Macromolecule Complexes

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

W. Andrzej Sokalski Use of Catalytic Fields for Better Understanding of Enzyme Catalytic Activity and Inverse Theozyme Design

Carme Rovira Computer Simulation of Mechanisms in Glycoprocessing Enzymes Using QM/MM Approach

Coffee break

Session VI: Modelling catalytic reactions (chair: T. Clark)

Wojciech Macyk Selected Aspects of Modeling of Photocatalytic Reactions

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

Rafał Szabla Predicting Photochemical Reactivity Based on Computational Characterization of Reaction Mechanisms

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

Oral presentations

Zdenek Futera Mechanism of Electron Transport through Metal-Protein-Metal Junctions

Lunch

Session VII: Molecular anions - part II (chair: K. H. Bowen)

Janina Kopyra Decomposition of Biologically Relevant Molecules Triggered by Low Energy Electrons

Stephan Denifl Low-energy Electron Attachment to Potential Radiosensitizers

Ilko Bald Low-energy Electron Induced Processes in Biological and Plasmonic Materials - Implications for Cancer Treatment and Catalysis

Poster session and coffee - even posters' numbers

Session VIII: Advances in computational methodologies (chair: J. Grembecka)

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

Timothy Clark Quantum Chemistry for Very Large Systems

Tomasz Wesolowski Recent Progress In Frozen-Density Embedding Theory based Multi-level Simulations for Condensed Phase

Coffee break

Session IX: Energy storage (chair: P. Piecuch)

Andrzej Eilmes Classical and ab initio Molecular Dynamics Modeling of Interactions in Electrolytes for Me-ion Batteries

Artur Michalak Theoretical Study on Polymeric Materials for Fuel-Cell Applications

George Froudakis Traditional Theoretical Methodologies vs Novel Machine Learning Techniques for Addressing the Gas Storage Problem in Nanoporous Materials

Donald Siegel Discovery and Demonstration of Metal-Organic Frameworks for the Storage of Hydrogen and Natural Gas

Lunch

Excursion

Conference dinner

Session X: Miscellaneous applications of theoretical methods to molecular materials - part I (chair: P. Paneth)

Jaroslav Burda Electronic Excited States of Conjugated Molecules and their Lifetimes

Tomasz Puzyn Chemioinformatics for Materials Safe-By-Design

Oral presentations

Hector Dominguez Surfactant Molecules Used for Contaminant Removal in Aqueous Media

Karol Baran Driving Forces of Carbon Dioxide Absorption in Novel Ionic Liquids From Molecular Simulations Perspective

Anna Kaczmarek-Kędziera Influence of Hydrogen and Halogen Bonds on Photophysical Properties of Squaraine Dyes

Outi Vilhelmiina Kontkanen Investigation of Reorganization Free Energy of Azurin Oxidation on Gold Electrodes by PMM and QM/MM Techniques

Teobald Kupka DFT Determination of Structure and Spectroscopic Properties of Selected Metabolites from Chelidonium majus

Coffee break

Session XI: Miscellaneous applications of theoretical methods to molecular materials - part II (chair: A. Michalak)

Mariusz Makowski Importance of Structure-Activity Relationship (SAR) Studies of Sulfonamide Moiety in Current and Future Therapy

Piotr Paneth Isotopic Consequences of Non-Covalent Interactions

Oral presentations

Izabela Kurzydym Change in the Nature of the ZSM-5 Zeolite Depending on the Type of Metal Adsorbent - Analysis of DOS and Orbitals for the Iron Metal

Karel Šindelka Interactions of Cationic Surfactant-Fatty Alcohol Monolayers with Natural Human Hair Surface: Insights from Dissipative Particle Dynamics

Piotr Kubisiak Molecular Dynamics Investigation of Correlations in MeTFSI/EMIM- TFSI (Me = Li, Na) Electrolytes

Piotr Wróbel IR Spectra of Liquids Modelling with MD Simulations

Lunch

Session XII: Miscellaneous applications of theoretical methods to molecular materials - part III (chair: W. A. Sokalski)

Jacek Czub Mechanisms of Ion Translocation Through Transmembrane Channels Revealed by Molecular Dynamics Simulations

Jacek Korchowiec The Lung Surfactant Activity Probed with Molecular Dynamics Simulations

Oral presentations

Saruti Sirimatayanant Two-Photon Absorption Spectrum of Rhodopsin Calculated using TD-DFT/ MM with Polarizable Embedding Scheme

Nicolas Callebaut Quantum Mechanical Study of Size and Sequence Effects on the Ionization Potential of Stacked DNA Bases

Hari Desai DFT Studies on Adsorption of Hg Vapors on Sulfur Impregnated Activated Carbon

Valery Lutsyk Extending the Martini 3 Coarse-Grained Force Field to Carbohydrates

Piotr Ordon Theory and Applications of the Reaction Fragility Spectrum

Awards and Closing ceremony