Invited Speakers

Prof. Dr. Detlef Bahnemann is Head of the Research Unit „Photocatalysis and Nanotechnology“ at Leibniz University Hannover and Director of the Research Institute "Nanocomposite Materials for Photonic Applications" at Saint Petersburg State University. His research topics include photocatalysis, photoelectrochemistry, solar chemistry and photochemistry focussed on synthesis and physical-chemical properties of semiconductor and metal nanoparticles. His more than 500 publications have been cited 54,000 times (h-index: 91). He is Visiting Research Professor at Queens University Belfast, DeTao Master of Photocatalysis, Nanomaterials and Energy Applications, and holds a Guest Professorship at Tianjin University (China) several visiting
professorships in China, Malaysia, Saudi Arabia and Britain.

Ilko Bald is head of the Hybrid Nanostructures group at the University of Potsdam. His research combines different methods from DNA nanotechnology, optical spectroscopy and scanning probe microscopy in order to study physico-chemical processes at the single-molecule level. Apart from methods development specific questions such as the nucleotide sequence dependence of DNA radiation damage and the mode of action of radiosensitizers that are applied in tumor radiation therapy are investigated. Furthermore, DNA origami nanostructures are used to create substrates for surface-enhanced Raman scattering for the investigation of single molecules. Recently, also the mechanisms of plasmon induced chemical reactions are studied in detail.

Depts. of Chemistry and Materials Science

Professor Bowen's research interests are centered around clusters and nanoparticles. Clusters are aggregates of atoms and/or molecules held together by some of the same interatomic or intermolecular forces which are responsible for cohesion in solids and liquids. Clusters are thus finite-size microcosms of the condensed phase, the realm in which most chemistry occurs. A major objective of Dr. Bowen's research is to provide a molecule's eye view of many-body, condensed phase interactions. The study of size-specific and composition-specific clusters provides an incisive means of addressing this fundamental and longstanding problem in physical chemistry.

Department of Chemical Physics

QM and combined QM/MM studies of interactions of metallodrugs with biomolecules – reaction mechanisms, chemical and physical molecular properties of promising complexes of Pt(II), Pt(IV), Ru(II) and other metals. Thermodynamic and kinetic description of reaction in solutions with variable pH. Examination of pigments in photosystetic systems, absorption and emission spectra, life-time of excited states.

Department of Pathology

Dr. Cierpicki is an Associate Professor in the Department of Pathology at the University of Michigan. He received MSc in chemistry from the Department of Chemistry, Wrocław University of Technology in Poland and PhD in biochemistry from the Department of Biochemistry and Molecular Biology; University of Wrocław in Poland. He joined the Department of Pathology at the University of Michigan in 2009 and his research interest is in the area of chemical biology and cancer epigenetics. His laboratory has developed first-in-class inhibitors of the menin-MLL interaction as a new potential therapeutic strategy in MLL leukemias. His current efforts are focused on development of small molecule inhibitors targeting cancer related epigenetic proteins.

Department of Chemistry and Pharmacy

Tim Clark’s research areas include the development and application of quantum mechanical methods in inorganic, organic and biological chemistry, electron-transfer theory and the simulation of organic and inorganic reaction mechanisms. More recently, he has used long time-scale classical molecular-dynamics simulations to investigate a number of proteins and protein-DNA complexes involved in the resistance mechanisms of bacteria to tetracycline antibiotics and control of the bacterial restriction-methylation defense mechanism and metadynamics enhanced sampling simulations to characterize the modes of action of G-protein coupled receptors. Since 2007, his group has concentrated on developing and applying new techniques for simulating new materials and devices, particularly in the areas of solar energy conversion and organic electronics. An important aspect of this research is extending the range of applicability of quantum mechanical techniques to hundreds of thousands of atoms using supercomputers.

Dr. Jacek Czub obtained his MSc and PhD degree in the Department of Pharmaceutical Technology and Biochemistry at Gdansk University of Technology, Poland. After three years of postdoctoral training at Max Planck Institute for Biophysical Chemistry in Goettingen, in 2011 he re-joined Gdansk University of Technology where he currently holds a position of Associate Professor in the Department of Physical Chemistry. Research in his group focuses on applying multi-scale simulations to study mechanisms and driving forces in biomolecular systems, including conformational changes and energy transmission within proteins, specificity in protein-ligand, protein-DNA and protein-protein interactions and the effect of the lipid bilayer environment on the conformations, orientation, transport and interactions of biologically relevant molecules.

Institute of Ion Physics and Applied Physics

The main field of research of Assoc-Prof. Dr. Stephan Denifl is related to the studies of electron interaction with molecules and clusters. Since 2012 he is Associate Professor at the Institute of Ion Physics and Applied Physics at the University of Innsbruck, Austria, where he leads a working group dedicated to the experimental studies of electron-induced chemistry. Mass spectrometry is used to determine negatively or positively charged reaction products. Recent years Dr. Denifl focused on studies with radiosensitizers proposed for radiation therapy. Since those compounds are electron-affinic, fundamental knowledge about electron attachment is essential.

Department of Chemistry

Excitons in molecular crystals. Effects of disorder in molecular systems. Charge transport in molecular materials. Modeling of interactions and ion transport processes in polymer and liquid electrolytes. Explicit and hybrid modeling of solvent effects in spectroscopy. Computational methods used in modeling include quantum-chemical calculations and classical or ab-initio molecular dynamics simulations.

Department of Chemistry and Biochemistry

My research began with a brief passage through path integral Monte Carlo simulations. Afterwards I have spent a few (PhD) years dedicated to classical molecular dynamics simulations of liquid|liquid interfaces and ion transfer across liquid phases. My interests shifted towards biological systems after finishing my PhD, and I began studying the reaction mechanism of enzymes, first using density functional theory and small enzyme models, and afterwards using QM/MM methods and large enzyme models. A particular focus of my research in the recent years has been the relationship between enzyme flexibility and reaction rate. My research areas now encompass the energetics and dynamics of proteins, diffusion of small druglike molecules across biomembranes, molecular dynamics free energy calculations, computational mutagenesis (mostly alanine scanning mutagenesis), docking algorithms (with emphasis on protein:protein docking) and drug discovery.

George Froudakis is Professor and head of the Chemistry Department of the University of Crete. He is the author of more than 150 publications and his work has received more than 7.500 citations. He has an h-index of 45 and he has given more than 60 invited talks in conferences and institutions. He is in the board of directors of the Greek Hydrogen Platform and a Founding member of the Greek National Science & Innovation Foundation. He had supervised 9 PhD and 9 MSc thesis.
His research activities are focused on designing, modelling and investigating properties of nanostructures and porous materials for Energy, Environment and Health applications. Multi-scale computational techniques are developed in–house and used for simulating large systems. Recently, a new computational methodology for large-scale screening of materials with the use of Machine Learning algorithms (ML) was developed.

Leonid Gorb is head of the Department of Molecular and Quantum Biophysics of the Institute of Molecular Biology and Genetics NAS Ukraine, Kyiv. He is the author of more than 200 publications and his works have received more than 4500 citations. He has an h-index of 39
His research activities are focused on ab initio investigations of physicochemical properties of DNA fragments. The most cited works in this area include more than 100 citations. Another area of his interest is Computational Environmental Science.

Department of Pathology

Dr. Jolanta Grembecka is an Associate Professor in the Department of Pathology at the University of Michigan. She received MSc in chemistry at University of Opole and PhD in chemistry at Wroclaw University of Technology followed by a postdoctoral training in drug discovery at the University of Virginia, USA. In 2009 she joined the Department of Pathology at the University of Michigan to start her independent research focused on drug design and development of new targeted therapies for cancer. Her laboratory is pursuing interdisciplinary research involving medicinal chemistry, structure-based design, biochemistry and biological studies to develop new anti-cancer agents by blocking novel protein targets relevant to cancer. She has developed small molecule inhibitors of the protein-protein interaction between menin and Mixed Lineage Leukemia (MLL) protein, which demonstrated pronounced activity in in vitro and in vivo models of acute leukemia. Her collaboration with the industry partner resulted in advancing the menin-MLL inhibitor to the phase I clinical trials. Current research in her laboratory is focused on development of inhibitors blocking epigenetic proteins in leukemia and solid tumors.

The research by Dr. Gresh and his colleagues is devoted to the development and extensive validations of a molecular mechanics/dynamics polarizable potential formulated and validated on the basis of ab initio quantum chemistry. Over the years this potential could lend itself to several applications to ligand-macromolecule complexes, such as between inhibitors
and Zn-metalloproteins or kinases. Molecular dynamics simulations with this potential have begun and are being validated against experimental data for liquid water.

Marcin Hoffmann is a chemistry professor at Adam Mickiewicz University in Poznan. His research focuses on the application of computational methods of quantum chemistry in the investigation of the structure of molecules and the interactions between them, as well as modelling of enzymatic reactions along with designing novel drugs and chemical compounds of desirable activity with the use of computational models built for this purpose. Recently he focuses on elucidation of observed reactivity of alkenes in catalytic hydrosilylation and hydrogermylation.

School of Pharmacy

Dr. Seungpyo Hong is Professor of Pharmaceutics and Biomedical Engineering in the Pharmaceutical Sciences Division and Director of Wisconsin Center for NanoBioSystems (WisCNano), School of Pharmacy at the University of Wisconsin-Madison (UW-Madison). He also holds an appointment as Adjunct Professor in the Colleges of Pharmacy at the University of Illinois at Chicago (UIC) and at Yonsei University, Seoul, Korea, along with serving as Associate Editor for Nanomedicine: Nanotechnology, Biology and Medicine of Elsevier. Dr. Hong is also active in entrepreneurship, co-founding a biotech startup called Capio Biosciences where he serves as President. He graduated from Hanyang University in Seoul, Korea with B.S. and M.S. degrees in polymer engineering in 1999 and 2001, respectively. After working as a researcher at Korea Institute Science and Technology (KIST), he started his Ph.D. study at the University of Michigan working with his advisors Profs. Mark Banaszak Holl and James Baker, Jr. Dr. Hong graduated with his PhD in Macromolecular Science and Engineering in 2006 and joined MIT as a postdoctoral associate in the laboratory of Prof. Robert Langer. From 2008 to 2014, he was Assistant Professor at UIC where he was promoted to Associate Professor with tenure in 2014, and subsequently joined the UW-Madison faculty as full Professor in 2016. Since 2008, he has led a research group under the major research theme of “Biomimetic Nanotechnology” for cancer treatment. To date, Prof. Hong’s research has culminated in over 85 peer-reviewed articles that have a combined total number of over 13,000 citations, 7 book chapters, and 17 issued or pending patents, while delivering over 150 invited talks worldwide and over 200 conference proceedings.

Dr. Janina Kopyra is an Associate Professor in the Department of Chemistry at the Siedlce University. She received PhD in chemistry at Siedlce University and Habilitation in chemistry at Institute of Nuclear Chemistry and Technology in Warsaw.
Janina Kopyra’s research interests is focused on gas phase ion chemistry. She is studying electron induced reactions in gas phase molecules. By means of mass spectrometry she examines the products formed by low energy electron attachment but also investigates the energetics of such processes and the competition between different reactive channels. Her works are related to an attempt to explain the mechanism of damage caused by low energy electrons in the DNA / RNA components. She is also dealing with electron induced chemical reactions in radiosensitizers agents in order to investigate how to enhance the cancer-damaging effect of radiation therapy.

Department of Chemistry

Development of linear scaling quantum chemical computational methods [O(N) methods]; conceptual density functional theory (charge sensitivity analysis in local, orbital, and atoms-in-molecule resolutions); energy partitioning schemes; application of computational methods for describing inclusion complexes and macrocyclic compounds; application of classical force fields to biomedical systems; force-field parameterization; bond descriptors.

Department of Inorganic Chemistry

Graduated from the Jagiellonian University in Kraków, completed his PhD degree at the University of Erlangen-Nürnberg. In 2009 he completed his habilitation, since 2016 he is a full professor. Currently the head of the Department of Inorganic Chemistry at Jagiellonian University and a deputy dean for research and cooperation. In 2014 and 2015 he was a visiting professor at the Catalysis Research Center, Hokkaido University, Sapporo, and at School of Computing, Engineering and Mathematics, Western Sydney University. His research interests include mechanisms of photocatalytic processes, redox properties of photocatalysts, photocatalytic detoxification and disinfection, photocatalytic carbon dioxide fixation, as well as photoelectrochemistry and spectroelectrochemistry of semiconductors.

Department of Bioinorganic Chemistry

Mariusz Makowski is a head of the Department of Bioinorganic Chemistry at the Faculty of Chemistry of the University of Gdańsk. Scientific interests: computational chemistry, nonlinear analysis, physics-based potentials, acid-base equilibria, hydrogen bond, d-block metal complexes with pyrazine and its derivatives, and sulfonamides. PI and investigator in several scientific projects. The author and co-author of more than 90 papers and book chapters. In 2004-2006 post-doc fellow at Cornell University in the Harold A. Scheraga group.

Department of Chemistry

Theoretical description of chemical bonding and chemical reactivity; energy decomposition analysis; molecular dynamics; conceptual DFT; DFT modeling of processes catalyzed by transition-metal complexes TM complexes (polymerization, copolymerization); DFT modeling of polymer materials for fuel-cell applications

Department of Bioengineering

Dr. Michael Mitchell is the Skirkanich Assistant Professor of Innovation in the Department of Bioengineering at the University of Pennsylvania. He is a member of the Institute for Translational Medicine and Therapeutics, the Abramson Cancer Center, the Institute for Regenerative Medicine, and the Center from Targeted Therapeutics and Translational Nanomedicine in the Perelman School of Medicine at the University of Pennsylvania. His lab's research lies at the interface of biomaterials science, drug delivery, and cellular and molecular bioengineering to fundamentally understand and therapeutically target biological barriers. His lab applies their research findings and the technologies developed to a range of human health applications, including cancer metastasis, immunotherapy, genome editing, and cardiovascular disease. Dr. Mitchell received a BE in Biomedical Engineering from Stevens Institute of Technology in 2009, a PhD in Biomedical Engineering with Prof. Michael King from Cornell University in 2014, and was a Postdoctoral Fellow in Chemical Engineering with Prof. Robert Langer at MIT from 2014-2017. He was named an American Association for Cancer Research (AACR) Scholar in Cancer Research in 2016, a STAT News Wunderkind in 2017, and was the recipient of the Merck Research Advances in Delivery Science Award from the Controlled Release Society in 2017 and an NIH Ruth L. Kirschstein National Research Service Award in 2015. In 2019, Dr. Mitchell was elected Chair of the Society for Biomaterials Drug Delivery Special Interest Group. Since joining the University of Pennsylvania in 2018, Dr. Mitchell has received the NIH Director’s New Innovator Award, the Burroughs Wellcome Fund Career Award at the Scientific Interface, a Rising Star Award from the Biomedical Engineering Society, and the T. Nagai Award from the Controlled Release Society.

Professor at the Institute of Applied Radiation Chemistry, Faculty of Chemistry, and Director for the Organization of Research at the ICRI-BioM - International Research Agenda, Lodz University of Technology.

In recent years research interests are focused on theoretical studies of interactions in non-covalent assemblies and nanostructures, including related isotope effects, as well as isotopic consequences of cell carcinoma and their applications in diagnostics and prognostics.

Department of Chemistry and Department of Physics & Astronomy

Piotr Piecuch received his M.S. and Ph.D. degrees from the University of Wrocław in 1983 and 1988, respectively. After postdoctoral and faculty appointments at the University of Waterloo, where he worked with Professors Josef Paldus and Jiří Čížek, University of Arizona, where he worked with Professor Ludwik Adamowicz, University of Toronto, where he worked with Professor John C. Polanyi, and University of Florida, where he worked with Professor Rodney J. Bartlett, he joined the faculty at Michigan State University in 1998. He was promoted to Associate Professor in 2002, Full Professor in
2004, and University Distinguished Professor in 2007. In 2020, he was awarded the title of MSU Foundation Professor. He was also a Visiting Professor at Kyoto University, University of Coimbra, and Institute for Molecular Science in Okazaki, and a Clark Way Harrison Distinguished Visiting Professor at Washington University in St. Louis. His research has focused on coupled-cluster and many-body theories, as applied to many-electron systems and atomic nuclei, theory of intermolecular forces, and applications of computational approaches to molecular spectroscopy, chemical reactivity, and photochemistry. Professor Piecuch has earned many honors throughout his career, including being elected to the International Academy of Quantum Molecular Science and the European Academy of Sciences, Arts, and Humanities and being named Fellow of the American Association for the Advancement of Science, Fellow of the Royal Society of Chemistry, Fellow of the American Physical Society, Distinguished Fellow of the Kosciuszko Foundation Collegium of Eminent Scientists, Invited Fellow of the Japan Society for the Promotion of Science, Alfred P. Sloan Foundation Fellow, Xingda Lecturer by Peking University, Lawrence J. Schaad Lecturer in Theoretical Chemistry by Vanderbilt University, and S.R. Palit Memorial Lecturer by Indian Association for the Cultivation of Science.

Department of Environmental Chemistry and Radiochemistry

World-renowned specialist in the field of chemoinformatics, co-author of fundamentals of computational nanotoxicology. Since 2008 he has been leading the Laboratory of Environmental Chemometrics he created at the Faculty of Chemistry of the University of Gdansk, Poland. Current research concerns the development of chemoinformatic methods for the design of advanced materials including nanomaterials and ionic liquids as well as an assessment of the risk they may pose for human health and the environment.

Sylwia Rodziewicz-Motowidło is a chemistry professor at the University of Gdańsk. Her research focuses on the investigation of the structure-activity relationship of peptides, peptidomimetics and proteins as well as the interactions between them with the use of experimental techniques (NMR, CD, IR, fluorescence, microscopy etc.). Her research interests are in the area of biomedical chemistry, biomaterials and cancer immunology. Her current efforts are focused on the development of peptide inhibitors targeting check-points and peptide scaffolds for tissue engineering.

Carme Rovira is ICREA Research Professor at the UB. She leads the group of computer simulation of biological processes, focused on the elucidation of enzymatic mechanisms. She holds a PhD from UB and carried out research stays in USA (University of North Carolina and Southern Illinois University, during PhD), Germany (Max-Planck-Institut für Festkörperforschung, as Marie-Curie fellow) and UK (University of York). She has received research awards from
the Catalonia government (Distinció de la Generalitat, 2003), the City of Barcelona (Barcelona City Prize, 2016) and the
European Carbohydrate Organization (Emil Fisher award, 2019). She has published over 170 papers in international
journals which received almost 6000 citations in WoS with an h-index = 44. She collaborates with several groups
worldwide and her projects have received funding from Spain (Ministry of Economy and Competitiveness, seven grants
since 2004) and Europe (ERC-SyG and H2020-MSCA-ITN). She has been invited to deliver more than 60 lectures at international conferences, including keynote and plenary addresses. She has organized several international scientific
meetings and schools and has supervised ten PhD students. She is currently the chair of the Chemistry Panel of
European High-Performance Computing Joint Undertaking (EuroHPC JU), vicepresident of the Computational
Chemistry Group of the Spanish Royal Chemical Society (GEQC-RSEQ) and member of the Editorial Advisory Board of
the journal ACS Omega.

Mechanical Engineering Department

Don Siegel is Professor and Associate Chair for Graduate Education in the Mechanical Engineering Department at the University of Michigan, with courtesy appointments in Materials Science & Engineering and Applied Physics. His research targets the development of energy storage materials and lightweight alloys, primarily for applications in the transportation sector. Prior to joining UM, he was a Technical Expert at Ford Research and Advanced Engineering. Don has authored more than 85 publications, delivered approximately 105 invited lectures, and has been awarded several patents related to energy storage. He is a recipient of the NSF Career Award, Department of Energy-Secretary of Energy’s Achievement Award, and an NAE Gilbreth Lectureship. Prof. Siegel received a Ph.D. in Physics from the University of Illinois at Urbana-Champaign, with postdoctoral training at Sandia National Laboratories and at the U.S. Naval Research Lab. During 2015-2016 year he was a VELUX Visiting Professor in the Department of Energy Conversion and Storage at the Technical University of Denmark.

Department of Chemistry

Development and application of computational methods for analysis of the physical nature of biomolecular interactions and rational design of inhibitors and catalysts (static and dynamic catalytic fields). Applications of cumulative multicenter multipole expansions.

Dr Rafal Szabla is currently an Assistant Professor and group leader at the Faculty of Chemistry, Wroclaw University of Science and Technology. He obtained his PhD from the Masaryk University in Biomolecular Chemistry in 2017 and then joined the Institute of Physics of the PAS in Warsaw as an Independent Postdoctoral Fellow. In the years 2019-2021 he was a Lecturer at the School of Chemistry, University of Edinburgh. Using methods of computational chemistry, he studies the photochemistry of biomolecular systems with particular focus on canonical and modified DNA/RNA fragments. Through his research, he demonstrates that quantum chemical calculations can play an invaluable role in understanding the origins of biomolecules on Earth.

Dr. Xue-Bin Wang is a principal investigator at Physical Sciences Division, Pacific Northwest National Laboratory, USA. His research aims at obtaining the fundamental interactions of aqueous electrolyte solutions, the solvation of complex anions, ion-pairing of polyatomic anion with cations, and chemical reactivity under a variety of condensed phase environments using gaseous clusters as model systems. Clusters occupy an intermediate region between gas phase molecules and the condensed states of matter and play an important role in heterogeneous catalysis, aerosol chemistry, and biological processes. His group uses electrospray ionization (ESI) to generate various molecular and ionic clusters to simulate key species involved in the condensed phase transformations and characterize them using cryogenic negative ion photoelectron spectroscopy (NIPES) and high-resolution velocity-map imaging (VMI) photoelectron spectroscopy. Combined synergistically with quantum chemical modeling and ab initio electronic structure calculations, inter- and intra-molecular interactions, and their variation as function of size and composition, important to understand complex chemical reactions, biological functions, and nucleation processes in condensed and interfacial phases can be obtained.

Department of Physical Chemistry

Tomasz A. Wesolowski was born in Trzcianka (Poland). He earned his Ph.D. (with Professor David Shugar) in 1991 awarded by the Faculty of Physics at the University of Warsaw for his work on modeling cooperative binding of calcium ions in proteins. In 1991, he joined the group of Professor Arieh Warshel (University of Southern California, Los Angeles) where he started working on multilevel simulation methods and density functionals for coupling the quantum-mechanical descriptors with the environment in particular. In 1994, he moved to the University of Geneva, working initially as a postdoctoral researcher, then Lecturer and Research Group Leader, and since 2012, as associate professor in the Physical Chemistry Department. His research concerns mainly the theory of embedding a quantum system and its applications in multilevel simulations of embedded chemical species. His other research interests include density functional theory formulation of quantum many-electron problem, orbital-feee density functional theory methods, and all sorts of molecular simulations.