Name: 5th Users' Conference of IT4Innovations
Start: 2021-11-09T09:00:00+01:00
End: 2021-11-09T16:00:00+01:00
Location: IT4Innovations

5th Users' Conference of IT4Innovations

Tuesday, November 9, 2021 - 9:00 AM

Monday, November 8, 2021
Tuesday, November 9, 2021

9:00 AM Welcome and IT4Innovations news - Branislav Jansík & Vít Vondrák, IT4Innovations

9:00 AM - 10:00 AM
Room: Online

10:00 AM Users' Forum: New election of executive board members
New election of executive board members
10:00 AM - 10:30 AM
Room: Online

10:30 AM Break

10:30 AM - 10:45 AM
Room: Online

10:45 AM Keynote I: R.Vácha: Enhanced translocation of amphiphilic peptides across membranes by transmembrane proteins
R.Vácha: Enhanced translocation of amphiphilic peptides across membranes by transmembrane proteins
10:45 AM - 11:15 AM
Room: Online

11:15 AM Keynote II: S. Böhm: HyperQueue: Simplifying Usage of PBS/SLURM Clusters
S. Böhm: HyperQueue: Simplifying Usage of PBS/SLURM Clusters
11:15 AM - 11:45 AM
Room: Online

11:45 AM Keynote III: M. Kourniotis: Disruption of giant molecular clouds by the stellar feedback: hydrodynamic simulations
M. Kourniotis: Disruption of giant molecular clouds by the stellar feedback: hydrodynamic simulations
11:45 AM - 12:15 PM
Room: Online

12:15 PM Break

12:15 PM - 1:00 PM
Room: Online
1:00 PM Users' Talk II: Chairman: J. Jaroš
Chairman: J. Jaroš
1:00 PM - 2:00 PM
Room: Online
Contributions

1:00 PM PeptideCS: Close to Complete Mapping of the Conformational Space of All Dipeptides by the Quantum Chemical Method - Tadeas Kalvoda (Institute of Organic chemistry and Biochemistry of the CAS)

1:20 PM Tuning Nanoscale Intrinsic Friction via Quantum Mechanical Descriptors - Antonio Cammarata (Czech Technical University in Prague)

1:40 PM Performance of VASP.6 on IT4I GPU accelerated supercomputers - Sergiu Arapan (IT4Innovations VŠB - TU Ostrava)
Users' Talk III: Chairman: D. Legut
Chairman: D. Legut
1:00 PM - 2:00 PM
Room: Online
Contributions

1:00 PM A first-principles study of pressure-induced changes in magnetism of Ni-Mn-Sn alloys - Martin Friák (Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic)

1:20 PM FeSe superconductor with excess Fe: insight from first principles calculations - Karel Carva

1:40 PM Antiferromagnetic magnons and local anisotropy: Dynamical mean-field study - dominique Geffroy (Masaryk University, Brno.)
Users` Talk I: Chairman: B. Jansík
Chairman: B. Jansík
1:00 PM - 2:00 PM
Room: Online
Contributions

1:00 PM Weakly Hydrated Anions Bind to Polymers but Not Monomers in Aqueous Solutions - Jan Heyda (University of Chemistry and Technology, Prague)

1:20 PM Molecular dynamics simulations of electron-transfer through tryptophan chains and a rhenium chromophore in modified azurins - Stanislav Záliš (J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, CZ-182 23 Prague, Czech Republic)

1:40 PM Peptide deformylase as a probe of long-range allostery between ribosome surface and interior - Michal H. Kolar (University of Chemistry and Technology)
2:00 PM Poster session: I
I
2:00 PM - 2:30 PM
Room: Online
Contributions

2:00 PM HyperQueue: Simplifying Usage of PBS/SLURM Clusters - Jakub Beránek (IT4Innovations)

2:00 PM Exploring the complete conformational space of all 400 dipeptides by quantum chemical methods: Can we predict the protein structure "ab initio"? - Tadeas Kalvoda (Institute of Organic chemistry and Biochemistry of the CAS)

2:00 PM High-order magneto-hydrodynamic code with spontaneous magnetic fields generation - Jan Nikl (ELI Beamlines Centre, Institute of Physics, Czech Academy of Sciences, Czech Republic and Institute of Plasma Physics, Czech Academy of Sciences, Czech Republic and Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University, Czech Republic)

2:00 PM Inversion of the satellite-observed tidal magnetic fields in terms of three-dimensional upper-mantle electrical conductivity - Libor Šachl (Department of Geophysics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, 180 00, Praha 8, Czech Republic)

2:00 PM Hydrogen effect on the strength of the Fe$_{3}$Al alloy - Petr Šesták (Central European Institute of Technology (CEITEC), Brno University of Technology, Technická 2, CZ-616 69 Brno, Czech Republic)

2:00 PM Performance of k-Wave Toolbox on Multi-GPU Accelerated Clusters - Filip Vaverka (Faculty of Information Technology, Brno University of Technology) Jiri Jaros (Brno University of Technology)

2:00 PM Preventing Deadlock in Non-uniform-timestep Distributed Pseudospectral Method - Kristián Kadlubiak (Brno University of Technology)

2:00 PM k-Dispatch's Performance Modules for Advanced Workflow Submission - Marta Jaros (Faculty of Information Technology, Brno University of Technology)

2:00 PM Handling C++ Exceptions in MPI Applications - Jiri Jaros (Brno University of Technology)

2:00 PM Towards Solvent Interactions in Modelling Infrared Spectra of Rhenium(I) Complex - Martin Melčák

2:00 PM PeptideCS: An extensive dataset mapping the potential energy surface of mono- and dipeptides - Erik Andris (IOCB Prague)

2:00 PM Enhancement of ultrashort directional X-ray pulses - Dominika Maslarova
2:30 PM Poster session: II
II
2:30 PM - 3:00 PM
Room: Online
Contributions

2:30 PM Calculation of NMR spin-spin couplings for intrinsically disordered proteins: a prospective tool to facilitate experimental NMR studies - Amina Gaffour (faculty of pharmacy charles university- hradec kralove) Bera Krishnendu (Central European Institute of Technology and Masaryk University, Brno)

2:30 PM HPC solver of Ising model: application in Material Design - Aleksandra Dujović

2:30 PM Enhancement of Ion Acceleration by Laser-Pulse Shaping via Plasma Shutter - Martin Matys (ELI Beamlines / Czech technical university in Prague)

2:30 PM Segregation of oxygen impurities in transition metal nitride superlattices - Miroslav Černý (CEITEC, Brno University of Technology)

2:30 PM Peptide Elongation in Carbon Nanotubes: An Atomistic Approach - Felipe Castro Nepomuceno

2:30 PM Crystallization of amorphous metals through molecular dynamics simulations - Prashant Dwivedi (Czech Technical University in Prague)

2:30 PM Reactive Force Field for Molybdenum Disulfide Crystallization - Ilia Ponomarev (Czech Technical University in Prague)

2:30 PM Theoretical study of sublimation, local disorder and strain energies of crystalline caged hydrocarbons - Petr Touš

2:30 PM Advances in the Evolutionary Design of Complex Cellular Automata - Michal Bidlo (Brno University of Technology, FIT)

2:30 PM Reactive Molecular Dynamics Study on the Tribological Properties of Selected Vanadium Oxides - Miljan Dašić (Faculty of Electrical Engineering, Czech Technical University in Prague)

2:30 PM ATLAS job submission systems for the IT4Innovation - Michal Svatos (FZU, AV CR)

2:30 PM Determining the elastic properties of single grains in the ultrafine-grained W-Cr composite - Andrzej Piotr Kądzielawa (IT4Innovations, VŠB-TUO; Jagiellonian University, Institute of Theoretical Physics, Poland)

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