On March 26, 2015 in Educational and Research Institute of Nanostructures and Biosystems (ERINB) presentation of the first open-Russian project KVAZAR based on computer modeling in the field of nanotechnology and biomedical research was held.
The presentation was attended by representatives of the Physical, Biological, Mechanics and Mathematics, Computer Science and Information Technology, Psychology faculties, Saratov Branch of the Institute of Radio Engineering and Electronics, Russian Academy of Sciences, Institute of Biochemistry and Physiology of Plants and Microorganisms, JSC NPP "Diamond" and Saratov State Medical University named after V.I. Razumovsky.
Developers of the project are staffs of ERINB, in particular, Department of Mathematical Modelling and the Department of Radio Engineering and Electrodynamics of Physical Department. The project conductor is D.Sc., Prof. O.E.Glukhova.
The solemn session was opened by Head of ERINB I.V. Kirillova. She noted that the project have been developed since 1995 and nowadays RFBR and RSF grants are hold. This software is also used by universities of Singapore, Taiwan, Finland and USA. Project is in open access, and it can be downloaded on site http://nanokvazar.ru/.
Further, the word was given to the conductor O.E. Glukhova. She said that the software package KVAZAR is devoted to simulation of various molecular structures, in particular, biomacromolecules structures and composites. The complex includes three levels of modeling - atomic and electronic, molecular and mesolevel. The project is designed in such a way that allows to move from atomic structures to composites and to apply convenience methods. KVAZAR is a flexible tool for multiscale computer modeling. The program applies the methods of molecular dynamics using quantum method of tight binding, coarse-grained and atomistic modeling.
Initially, prof. Glukhova told about biological micro- and macromolecular systems and project possibilities in this field. For example, O.E. Glukhova stopped on the problem of blood-brain barrier. The work in this field is carried out due to RSF project. Professor showed the interaction of proteins that are located on the surface if endothelial brain cells with another proteins, antibodies and patterns of proteins behavior.
O.E. Glukhova clearly demonstrated the capabilities of the system in such direction as the interaction of proteins with membrane and cited several examples on biothematic - possibility of modelling the DNA fragments and viruses models.
In the second part of presentation O.E. Glukhova elaborated on properties and manipulation of nanosystems and demonstrated abilities of KVAZAR on atomic and molecular level, in particular, professor Glukhova showed the model of graphene and nanotube hybrid - new nanocomposite, that is synthesyed now in the Kurchatov Institute. Also patterns of fullerene behavior on substrate-supported graphene sheet were demonstrated. Program helps to determine bonds that appears in molecules and their destruction.
Concluding her speech prof. Glukhova expressed gratitude to people who helped to implement the project.
Then programmer of Mathematical Modeling Department told about technical part of project.
The presentation aroused a great responce from the audience. Guests expressed gratitude to the team of developers and made questions, requests and suggestions.
Video materials to the presentation
- Coarse-grained model of cadherin
- Coarse-grained model of antibody to cadherin
- Investigation of cadherin and antibody interaction in water
- Example of periodic box application for investigation of environment influence on object
- Self – assembly of system: transmembrane protein – phospholipid layer
- Self – assembly of propyne molecule from particular atoms of carbon and hydrogen
- Investigation of patterns of high-density lipoprotein behavior on substrate under tip impact
- Behavior of HDL under tip impact in water
- Model of electromagnetic waves of GHz/THz frequency range on carbon nanostructures
- Investigation of patterns of molecule С60 behavior supported by curvilinear graphene
- Investigation of molecule movement inside nanostructure shell
- Modeling of collisions, formation and destruction of chemical bonds (two fullerenes)
- Modeling of collisions, formation and destruction of chemical bonds (fullerene – nanotube)
- Modeling of graphene hydrogenation process
- Modeling of deformation and destruction processes: carbon nanotube
- Modeling of deformation and destruction processes: graphene sheet
- Unfolding of nanotorus into tube after disruption