Final meeting program
June 26, 2016 (Sunday)
June 27, 2016 (Monday)
9:00-9:05Opening ceremony
Session I:Modeling Interactions in Molecular Materials (chair: T. Clark)
9:05L1: R. Wade (HITS and Heidelberg University, Germany) - Simulation of protein adsorption on inorganic surfaces
9:50L2: A. Sobolewski (Institute of Physics of Polish Academy of Sciences, Warsaw, Poland) - Photophysics of hydrogen bonded molecular systems: From theory to applications
10:35Coffee break
Session II:Modeling Enzyme Reactions (chair: E. Broclawik)
11:05L3: M. van der Kamp on behalf of A. Mulholland (University of Bristol, UK) - Multiscale modelling to predict and analyse enzyme activity
11:45L4: T. Brinck (KTH Royal Institute of Technology, Stockholm, Sweden) - Computational tools in enzyme Design
12:25L5: M. van der Kamp (University of Bristol,UK) - The use of QM/MM for enzyme activity screening: applications in antibiotic resistance and evaluation of biocatalysis
Session III:Modeling Chemical Reactions (chair: T. Brinck)
15:00L6: A. Toro-Labbe (Pontifica Universidad Catolica de Chile, Santiago de Chile, Chile) - Some Remarks on Activation and Relaxation Processes in Chemical Reactions
15:35L7: E. Broclawik (Institute of Catalysis and Surface Science of Polish Academy of Sciences, Cracow, Poland) - Large versus small-scale modeling for TM centers in catalysis: is bigger always better ?
16:10L8: S. Grabowski (Euskal Herriko Unibertsitatea UPV EHU, San Sebastian, Spain) - Tetrel bond as a preliminary stage of SN2 reaction
16:45L9: J. Burda (Charles University, Prague, Czech Republic) - Reduction process of Pt(IV) in presence of dGMP; Computational DFT study
17:20Coffee break
17:20-19:00Poster Session I
June 28, 2016 (Tuesday)
Session IV:Advances in Computational Methods (chair: P. Szalay)
9:00L10: K. Pernal (Technical University of Lodz, Poland) - Predicting electronic structure with correlated strongly orthogonal geminals
9:40L11: N. Gresh (University Paris VI, France) - Addressing the issues of non-isotropy and non-additivity in the development of a quantum-chemistry-grounded polarizable molecular mechanics/dynamics potential. Applications to cation-ligand and ligand-receptor complexes
10:10L12: B. Lesyng (Warsaw University, Warsaw, Poland) - Causality analysis of structural changes using vector signals based on quaternion formalism
10:40Coffee break
Session V:Modeling Nucleic Acids (chair: R. Wade)
11:10L13: J. Rak (University of Gdansk, Poland) - Hydrated electrons and Trojan horse radiotherapy. Computational and experimental studies
11:40L14: P. Szalay (Eötvos University, Budapest, Hungary) - Characterization of the excited states of DNA building blocks: a coupled cluster computational study
12:10L15: L. Gorb (Institute of Molecular Biology and Genetics NAS, Kiev, Ukraine) - From isolated DNA bases to Dickerson dodecamer: results of recent quantum-chemical calculations
12:40L16: R. Gora (Wroclaw University of Science and Technology, Poland) - Photochemistry and photophysics of prebiotic precursors of nucleotides
Session VI:Modeling Molecular Materials (chair: Z. Latajka)
15:00L17: B. Kuchta (Wroclaw University of Technology, Poland) - Heterogenous melting of methane confined in nano-pores
15:30L18: P. Cysewski (Nicolaus Copernicus University, Bydgoszcz, Poland) - On the transferability of cocrystallization propensities
16:00L19: I. Cukrowski (University of Pretoria, South Africa) - FAMSEC/IQA-deduced origin of the relative stability of cis- and trans-2-butene isomers
16:30L20: A. Sikorski (University of Warsaw, Poland) - Monte-Carlo studies of two-dimensional polymer-solvent systems
17:00Coffee break
17:30-19:00Poster Session II
June 29, 2019 (Wednesday)
Session VII:Modeling Molecular Materials (chair: A. Sobolewski)
9:00L21: T. Clark (Erlangen-Nurnberg University, Erlangen, Germany) - Modeling real devices
9:30L22: L. Firlej (Universite de Montpellier, France) - Modeling of low temperature adsorption of hydrogen in carbon nanopores
10:00L23: M. Mitoraj (Jagiellonian University, Cracow, Poland) - Dihydrogen bonds in selected hydrogen storage materials - an insight from computational perspective
10:30Coffee break
Session VIII:Modeling Molecular Materials (chair: B. Kuchta)
11:00L24: J. Urban (Komensky University, Bratislava, Slovakia) - Plasma surface interactions of mixed Be-W materials - theoretical study
11:35L25: Z. Latajka (Wroclaw University, Poland) - Theoretical modelling of selected model nanosystems
12:10L26: M. Hennemann (Erlangen-Nurnberg University, Erlangen, Germany) - EMPIRE: New dimensions for materials modeling
12:35L27: D. Kedziera (Nicolaus Copernicus University in Torun,Poland) - Chasing our limits, ytterbium dimer ground state calculations
19:00-22:00Conference dinner
June 30, 2016 (Thursday)
Session IX:Modeling & Design of Drugs by Alumni of Wroclaw Universities (chair: J. Rak)
9:00L28: J. Grembecka (University of Michigan,Ann Arbour, MI,USA) - Targeted inhibition of the menin-MLL interaction for cancer therapies
9:30L29: J. Leszczynski (Jackson State University, MS,USA) - Evaluating optimum pathways for potential prebiotic reactions
10:00L30: T. Cierpicki (University of Michigan,Ann Arbour, MI,USA) - Targeting RING ubiquitin ligase with small molecule inhibitors "
10:30L31: M. Zakrzewska (Wroclaw University, Poland) - Design of fibroblast growth factor 1 for medical applications
11:00Coffee break
Session X:Modeling Molecular Materials (chair: J. Burda)
11:30L32: A. Michalak (Jagiellonian University, Cracow, Poland) - Theoretical study on the electronic structure and properties of the PBI and tetrazole-derived polymers for fuel-cell applications"
12:00L33: A. Kaczmarek-Kedziera (Nicolaus Copernicus University in Torun, Poland) - New materials designed for absorption of non-steroidal antiinflammatory drugs
12:25L34: A. Stachowicz-Kusnierz (Jagiellonian University, Cracow,Poland) - The influence of air pollutants on structure and fuction of lung surfactant
12:50Closing ceremony
Book of abstracts in PDF format.
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