Moscow University Supercomputing Center

World Ocean modelling

Ibraev Rashit
Institute of Numerical Mathematics of RAS

DRIVER: Study of 3-dimensional variability of water circulation, heat and salt fluxes of the World Ocean during the second half of the XX'th century by means of a high resolution numerical model

STRATEGY: Model calibration according to the CORE-I data, numerical experiments with CORE-II and ERA-40 atmospheric conditions

OBJECTIVE: Reproduction of interannual variability of ocean parameters known from observational data.

IMPACT: Gain of knowledge about the mechanisms of the Earth climate system.

USAGE: Weather forecats and assesses of climate change for the coming decades.

AREA: Informatics, Oceanology

Investigation of physico-chemical and enzymatic properties of recombinant variants of Glytaryl Acylase from Brevundimonas diminuta via in silico site-directed muthagenesis by means of molecular modelling and bioinformatic analysis methods.

Suplatov Dmitry
Moscow State Uiversity

DRIVER: Glutaryl-7-ACA acylases (GLA) are industrial enzymes widely -used for the production of aminocepahlosporanic acid (7-ACA) - the starting compound for manufacturing of semisynthetic cephalosporin antibiotics. Generation of mutant GLA's with increased activity and stability, capability for single-step conversion of cephalosporin C (CPC) directly to ACA is a promising route to improve the current biocatalytic technologies

STRATEGY: Bioinformatic analysis will be performed to select residues responsible for substrate specificity as hotspots to introduce the capability to bind substrate in the active site of BrdGLA. Molecular modeling was used to evaluate the influence of selected residues on the formation of productive enzyme-substrate complex and the catalytic conversion.

OBJECTIVE: Design of the mutant variants of GLA from Brevundimonas diminuta (BrdGLA) with improved physico-chemical and enzymatic properties.

IMPACT: Production of mutant forms of GLA with improved stability and catalytic activity will increase the yield and decrease the cost of the target product of enzymatic synthesis - cephalosporine antibiotic.

USAGE: Pharmaceutical industry

AREA: Informatics

3D simulations of high temperature radiative plasmas

Olkhovskaia Olga
Keldysh Institute of Applied Mathematics of RAS

DRIVER: Development of a scientific research code for high performance computing in the field of two-temperature raditive magnetohydrodynamics with dissipation in 3D complex geometry

STRATEGY: HPC numerical simulations

OBJECTIVE: Numerical and theoretical support of experiments in nuclear fusion, plasma technologies, intense radiation sources, and astrophysics

IMPACT: Solving important problems in development of prospective energy sources

USAGE: Controlled nuclear fusion, pulsed power, laser-plasma technology - computational fluid dynamics

AREA: Mathematics, Informatics, Plasma Physics

Small luminescent silver clusters stabilized on DNA template

Ramazanov Ruslan
Saint Petersburg State University

DRIVER: Detecting a structural characteristics defining the luminescent properties of complexes of silver clusters with DNA.

STRATEGY: Quantum chemical calculations of the excitation spectra for the equilibrium configurations of systems and their components, as well as analysis of the relaxation of the excited state to elucidate possible luminescence.

OBJECTIVE: Estimation of influence of complexation with DNA on the excitation spectra of free small clusters.

IMPACT: Investigating a high-quality theoretical prerequisites for a rational synthesis of silver clusters on the DNA template in order to obtain the set of fluorescent characteristics.

USAGE: Creating a highly selective biotests. Local biomedical diagnostics.

AREA: Informatics, Condensed Matter Physics, Structure and Dynamics of Atomic-Molecular Systems

Modeling of the chlorosome optical linear response

Pishchalnikov Roman
Prokhorov General Physics Institute of RAS

DRIVER: To get a good fit of the experimental and calculated data of the absorption, circular and linear dichroism.

STRATEGY: Using the parallel programming to speed up the ralaxation exciton rates calculation.

OBJECTIVE: To get a good fit of the experimental and calculated data of the absorption, circular and linear dichroism.

IMPACT: Examination of the hypothesys of the chlorosome light-harvesting complex organization

USAGE: biophysics, biochemestry

AREA: Informatics, Optics and Quantum Electronics, Physicochemical Biology