Presentation Topic
Nanoparticle plasmonics in the 1 – 10 nm ultrafine regime
Research Focus
Prof. Hans Ågren received his doctoral degree in experimental atomic and molecular physics in 1979 from Uppsala University and then worked as a postdoctoral researcher at IBM Research Laboratory in the United States. He has successively held tenure professorships at Linköping University, KTH-Royal Institute of Technology and Uppsala University. Since 2025 he is also associated to Wroclaw University of Science and Technology. His research interests are mainly focused on developing and applying theoretical methods for studying nonlinear properties, lasers, X-rays, magnetic resonance, nanomaterials, and multi-scale simulations. Up to now his work has received more than 54000 citations according to Google Scholar with an h-factor of 104.
Presentation topic
Electron flux in Thioredoxin Reductase
Research Focus
Scientific activity is focused on the field of quantum-chemical calculations of reaction surfaces and spectra (both electronic and vibrational) of bioinorganic systems. These are mainly heavy metal complexes that are used in the treatment of cancer, where the reaction mechanism of interactions of metal complexes with oligonucleotides or peptide and protein models is studied.
Presentation topic
Challenges in development of small molecule inhibitors for difficult targets
Research Focus
Dr. Cierpicki is a Professor in the Department of Pathology at the University of Michigan. His research interest is in the area of chemical biology and cancer epigenetics. Current focus of his research is development of small molecule inhibitors for novel and challenging proteins in cancer. His laboratory discovered first-in-class inhibitors of menin as well as other epigenetic proteins including PRC1, NSD1 and GAS41.
Presentation topic
AI for learning across chemical space and quantum chemical methods
Research Focus
Pavlo O. Dral’s research is focused on AI-enhanced computational chemistry, i.e., the development and application of AI methods with superior accuracy and speed, breaking through the limitations of the traditional quantum mechanical methods. He founded the MLatom package (downloaded >80k times from PyPI) and co-founded the Xiamen Atomistic Computing Suite (online platform with over 2000 online users), to enable routine AI-driven atomistic simulations.
Presentation topic
Interactions in solutions studied via vibrational spectra from molecular dynamics simulations
Research Focus
Solvent effects in molecular and ionic liquids. Quantum-chemical calculations and molecular dynamics simulations of metal ion-conducting electrolytes. Correlations in ion transport in molecular and ionic liquids. Calculations of vibrational spectra from first-principles molecular dynamics. Interaction-induced effects in vibrational spectra of electrolyte solutions.
Presentation topic
Structure-based design of new therapeutics for leukemia
Research Focus
I am a professor of Pathology and co-leader of the Developmental Therapeutics program at the University of Michigan. My research is focused on development of new therapies for leukemia, and my laboratory developed first-in-class menin inhibitors, including Ziftomenib (co-developed with Kura Oncology) that is in phase II clinical trials in AML patients. My lab. uses interdisciplinary approaches, including medicinal chemistry, structure-based design, biochemistry, and biological studies to develop new therapeutics.
Presentation Topic
Machine-learning methods of potential energy surfaces as a tool for understanding structure and reactivity.
Research Focus
Quantum chemistry for understanding chemical reaction mechanisms and dynamics.
Presentation topic
Dissecting the effect of intra- and intermolecular interactions on conformational dynamics
Research Focus
We are using molecular simulations at various levels to explore the underlying interplay of dynamics, interaction, and reactivity in biological macro-molecules and their complexes as well as small (model compound or drug) molecules. Among the current applications are DNA-repair, regulation and signal transduction in protein complexes, as well as (self) aggregation and transport of small molecules.
Presentation Topic
AIMNet2: Foundation neural network potential for molecules and chemical reactions
Research Focus
Olexandr Isayev is Carl and Amy Jones Professor of Chemistry at Carnegie Mellon University. In 2008, Olexandr received his Ph.D. in computational chemistry. He was a Postdoctoral Research Fellow at Case Western Reserve University and a scientist at the government research lab. Before CMU, he was a faculty at UNC Eshelman School of Pharmacy, the University of North Carolina at Chapel Hill. Olexandr is a 2023 Scialog Fellow and Associate Editor for the ACS Journal of Chemical Information and Modeling. The research in his lab focuses on connecting artificial intelligence (AI) with chemical sciences.
Presentation Topic
Nonadiabatic Dynamics, Time-Resolved Pump-Probe Spectra and Machine Learnings
Research Focus
My research lies at the intersection of theoretical chemistry, computational modelling, and light-driven processes, and focuses on developing theoretical approaches, such as semiclassical and quantum dynamics, for the exploration of fundamental photochemical reactions in molecular systems at atomic level. Over years, I’ve developed theoretical approach to simulated various ultrafast time-resolved spectra to bridge the experimental results and theoretical observables, and invoked machine learning to address computational cost.
Presentation topic
Towards the computational-assisted (re)-design of new enzymes for the recycling of synthetic polymers
Research Focus
Vicent Moliner, Full Professor in Physical Chemistry, is the head of the BioComp group at University Jaume I (Spain). The current research of the group focuses on the development of QM/MM methods to the study of enzymatic reactions, and applications for the design of biocatalysts or enzymatic inhibitors. V. Moliner is member of the Advisory Board of Chem. Sci. He received the “Excellence in Research Award ” from the Spanish Royal Society of Chemistry in 2019.
