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.
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.