The research agenda of the Laboratory is based on three pillars:
- Development of new mathematical methods and algorithms for atomistic-based multiscale modelling and simulation.
- Implementation of these methods using novel supercomputer technologies.
- Using these tools to solve actual interdisciplinary scientific and technological problems: water-based biomolecular systems; minerals, clays and cements; gas hydrates; filtration processes in porous media; glassy and amorphous states; polymer materials; radiation damage of materials etc.
Mikhail Khalilov, Alexander Semenov and Vladimir Stegailov made presentations at the National Supercomputer Forum (NSCF-2018), which was held November 27-30, 2018 in the Aylamazyan Program Systems Institute of RAS, Pereslavl-Zalessky.
On October 27, Higher School of Economics held the Lunokhod-1 science festival in the Digital October convention centre. Our laboratory presented an interactive supercomputer demonstration booth at the event. D.Sc. V.V.Stagailov delivered a popular science report “Why do we need supercomputers, how to design and use them?”.
The junior research fellow of the laboratory Vsevolod Nikolskiy won the competition for admission to the "Full-time Advanced Doctoral Programme-2018" in the specialty "Computer and Information Sciences".
International Conference "Biomembranes 2018" was held in October at MIPT. Laboratory fellows Roman Efremov and Anton Chugunov present lectures and Andrey Kuznetsov took part in poster session.
Russian Supercomputing Days is a key Russian supercomputer conference with international participation that annually gathers in Moscow the leading scientists and experts in high-performance computing and computer science. This year, the staff of the International Laboratory for Supercomputer Atomistic Modelling and Multi-scale Analysis took part in the conference (Nikolay Kondratyuk, Vsevolod Nikolskiy, Genri Norman, Alexander Semenov, Alexey Timofeev and Mikhail Khalilov).
In August, the 15th symposium Foundations of Atomistic Multiscale Modeling and Simulation (FAMMS-2018) was held. Staff of the international laboratory SAMMA took part in it.
In July, the eighth conference of series International Conference on Advanced Communications and Computation (INFOCOMP) was held. The laboratory fellow Vsevolod Nikolskiy made there a report.
Lecture by professor Nikolay Priezjev on wetting properties of structured surfaces explored by MD simulations
On Friday, June 8, seminar "Supercomputer and Multiscale Modelling of Condensed Phase and Biological Systems" was held. Professor Nikolay Piezjev gave a talk on investigation of wetting properties of of structured interfaces in 2 parts.
Lecture on Atomistic Mechanism of the Constitutive Activation of PDGFRA Via Its Transmembrane Domain
On Tuesday, May 15, seminar "Supercomputer and Multiscale Modelling of Condensed Phase and Biological Systems" was held. A. Polyansky from IBCh RAS gave a talk "Atomistic mechanism of the constitutive activation of PDGFRA via its transmembrane domain". The result of this study was the molecular model of PDGFRa receptor activation, and the role of its oncogenic mutant form have been revealed. On the second part of the seminar students of SAMMA Laboratory reported on their projects.
An international team of scientists led by EPFL Lausanne, ETH Zurich and Rice University has created a database of molecular dynamics models that simulate the properties of cement in all its varieties.