... Only by numerical simulation. ... moment T (K) Dipole moment (D) Experiment Other example: Diffusion constant 200 250 298 350 400 2.40 2.37 2.48 2.59 2.80 2.25 The Distribution functions: radial distribution function 1 g (r) = N t =1 j i N TS N pair ( r - rij ) The Distribution functions: radial distribution function CC def 2 Work mode ­ computer related 1) · Perform simulation , create trajectory file · Calculate properties timestep by timestep 2) · Perform ...

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• http://www.elch.chem.msu.ru/mole/lecture/kiselev.pdf

... The factors that play the key role in complex formation are as follows: the rate of protein diffusion to the docking site; long-range electrostatic interactions between protein surfaces, geometric and chemical complementarity of binding areas; molecular mobility at the protein­protein interphase, hydrogen bonds, Van der Waals interactions, hydrophobic interactions, and salt bridges. ... Three-dimensional protein molecules are constructed on the basis of data extracted from the Protein Data Bank. ...

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• http://www.library.biophys.msu.ru/PDF/80522.pdf

The role of electrostatics in the transcription regulation in prokaryotes. DNA phenotype Alexander Osypov Institute of cell biophysics of RAS, Russia, Pushchino MR, aosypov@gmail.com Physical properties of genome DNA define its shape in the functional space and influence its interactions with different proteins, esp. regulating transcription. DNA is a highly charged molecule and electrostatics contributes greatly to the subject. ...

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• http://mccmb.belozersky.msu.ru/2015/proceedings/abstracts/55.pdf
• http://mccmb.belozersky.msu.ru/2015/proceedings/abstracts/69.pdf
• http://mccmb.belozersky.msu.ru/2015/proceedings/abstracts/67.pdf

... We have calculated the binary coalescence rate with time using the ``Scenario Machine'' code, which allows us to simulate evolution of large ensembles of binary stars in an artificial galaxy using a Monte Carlo method (see Lipunov 1992, Lipunov et al 1994, 1995 and references therein). ... The source evolution in a galaxy with given star formation rate is thus calculated as , where is the redshift at the turn-on of star formation, which is the second important parameter of the model. ...

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• Calculation of Binary Neutron Star Coalescence Rates
• Galactic potential
• Initial velocity

... The first-order intermolecular perturbation theory developed in the frame of diatomics-in-molecule approach is used to calculate the potential energy surfaces of the Ar.. Cl2 complex in the states which correlate with the X0g+ and B0u+ states of Cl2 fragment. ... Laboratory of Molecular Structure and Quantum Mechanics ...

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• Entalpy and Activation Energy of Formation of Exciplexes of Pyrene and
• Many-body potentials and dynamics based on diatomics-in-molecules: Vibrational
• Experimental measurements and group additivity approach for estimating the

A two-step method for the evaluation of free energy of formation for subnanometer cavities" . Grigoriev F.V., Romanov A.N., Sulimov V.B. An original two-level scheme for the calculation of free energy of formation for cavities of various volume and shape in water by the method of thermodynamic integration. ... An implementation of the proposed scheme is carried out in CAVE (CAVity free Energy) program. ... PostScript (in Russian) (1.07MB) . PDF (in Russian) (284KB) . ...

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• "Calculation of molecular complexation free energy by thermodynamic integration
• "Computation of contribution from the cavity effect to protein-ligand binding
• "Calculations of interactions in biomolecular systems: comparison of quantum

... Supercomputing Technologies in Science, Education and Industry Almanac Series . ... DRIVER: To develop a model of the interstellar hydrogen distribution in the heliosphere. To apply this model for the analysis of experimental data from different spacecraft. ... The results of the simulations of the formation and evolution of molecular clouds can be used as initial conditions for the current star formation in galaxies. ... Research Computing Center (RCC) of Lomonosov Moscow State University . ...

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• APPLICATIONS: Plasma Physics | Moscow University Supercomputing Center
• APPLICATIONS: Engineering Sciences and Mechanical Engineering | Moscow
• APPLICATIONS: Structure and Dynamics of Atomic-Molecular Systems | Moscow

Электронная библиотека Попечительского совета . ... HyperChem Computational Chemistry . ... Название: HyperChem Computational Chemistry . ... Annealing time, molecular dynamics 89 . ... Architecture, HyperChem 155 . ... Averages, molecular dynamics results 85 . Averaging, dynamics data 319 . Averaging, dynamics, deviations 321 . ... Bibliography, computational chemistry 2 . ... Computational modules 155 . ... Электронная библиотека попечительского совета мехмата МГУ , 2004-2016 . ...

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• Warshel A., Russell S.T. - Calculations of electrostatic interactions in
• McCammon A.J., Harvey S. - Dynamics Of Proteins And Nucleic Acids ::
• De?k P. - Computer Simulation of Materials at Atomic Level :: Электронная

Выберите категорию обращения: Общие вопросы Отчеты Рейтинги Диссертационные советы Конкурсы Ввод данных Структура организаций Пользователи Проблемы с регистрацией\входом в систему . ... Войти в систему . ...

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• Klos J. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Vishnevskiy Y.V. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Yungman V.S. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического

FANTOM . The main purpose of the program FANTOM (Fast Newton - Raphson Torsion Angle Minimizer) is the calculation of conformations of linear and cyclic polypeptides and proteins with low conformational energies including distance and dihedral angle constraints from nuclear magnetic resonance experiments or for modeling purposes. ... http://www.scsb.utmb.edu/fantom/fm_home.html . ... None . ... SAL Home | Other Scientific Fields | Chemistry, Biology Related . ... SAL@KachinaTech.COM . ...

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• SAL- Other Scientific Fields - Chemistry, Biology Related - Microsat
• SAL- Other Scientific Fields - Electrical Related Software - ASITIC
• SAL- Other Scientific Fields - Chemistry, Biology Related - MOPAC

... The RADEN data bank produced at the Department of Chemistry of Moscow State University is designed as well to accumulate published information on radiative parameters of diatomic molecules, as to analyse it and recommend the more reliable values. ... electronic transition moments D ( R ); . ... dipole moments, . ... FACTUAL RECOMMENDED DATABASE contains now the ab initio and experimental electronic transition moments for more than 250 band systems which belong to more than 100 diatomic molecules. ...

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• Inorganic Barrier Layers: Electron Transfer on Mercury Modified by Tungstate

Influence of turbulent fluctuations in atmosphere on femtosecond laser pulse filamentation and interaction of coherent filaments Diploma thesis abstact Numerical simulation of influence of atmospheric turbulence on femtosecond laser pulse filamentation was conducted. ... It was found that average nonlinear focus distance changes nonmonotonically with the grow in magnitude of atmospheric turbulence for beams on the order of several critical powers. ...

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• http://ofvp.phys.msu.ru/en/science_education/diploma/annot/2015/Semenov_Shlenov_en.pdf
• Грант подробно

Nuclear Instruments and Methods in Physics Research B 206 (2003) 846-850 www.elsevier.com/locate/nimb Crater formation and sputtering by cluster impacts Z. Insepov a c a,* , L.P. Allen b, C. Santeufemio b, K.S. Jones c, I. Yamada a,d LASTI, Himeji Institute of Technology, 3-1-2 Kouto, Kamigori ... Fig. 1 shows a side-view for the simulated crater formed by a 25 eV/atom Ar135 cluster impact on a Si (1 0 0) surface after the time intervals of 14.3 ps. ... Four atomic layers from the Fig. ... Fig. ...

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• http://danp.sinp.msu.ru/Articles_GSIB/nimb_Ar_clasterions_swansonandothers.pdf
• http://danp.sinp.msu.ru/Articles_GSIB/nimb206_838_Yamada_GCIB_CollisionsSolid.pdf
• http://danp.sinp.msu.ru/LAS/Nimb235_05_448Teplova.pdf

... The basic core of the COMAGMAT-5.2 (2013) program includes the algorithm that has been used in previous versions of the COMAGMAT model (ver. 3.0-3.5) designed to simulate mafic magma crystallization processes . ... Ariskin A.A., Bychkov K.A., Danyushevsky L.V., McNeill A.W., Barmina G.S., Nikolaev G.S. (2012) COMAGMAT-5: a new magma crystallization model designed to simulate mafic to ultramafic sulfide-saturated systems. ... Contact ariskin@geokhi.ru . ... Ariskin A.A., Barmina G.S., Frenkel M.Ya., ...

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• Trusov Sergey's homepage The influence of boundary layer effects on the melt
• The influence of boundary layer effects on the melt inclusions compositions.

... They in fact form surfaces that can be treated as interfaces between polar aqueous solutions and non-polar environment of phospholipidic side chains. ... That's why our idea was to study the behaviour of amino acid residues, as monomer units of proteins, in an interfacial system. Objective By means of molecular dynamics simulations we intended to study the properties of amino acid residues in a system containing liquid-liquid interface between water and hexane, which we took as a non-polar phase. ...

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• PSMTLab - Polymers on surface
• PSMTLab - Polymer Films
• Selected publications of Kramarenko, Elena Yul'evna

DIFFUSIONAL AND HEAT MOTION OF LIPID MOLECULES IN BILAYER MEMBRANES Zlenko D.V., Krasilnikov P.M. Moscow, Leninskiye gory, MSU, biological faculty. zoidberg@erg.biophys.msu.ru As a rule diffusion constant (DC) is calculated on the base of molecules mobility investigations in a macroscopic timescale. ... We've considered "effective diffusion constant" (EDC), ratio between squared molecule center of mass (COM) displacement and time period of this motion. ...

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• Mathematical modeling of unsteady thermoacoustic interactions in a heated duct

... OF FILLED LEVELS = 24 IONIZATION POTENTIAL = 8.881879 EV HOMO LUMO ENERGIES (EV) = -8.882 -0.400 MOLECULAR WEIGHT = 128.173 COSMO AREA = 167.25 SQUARE ANGSTROMS COSMO VOLUME = 166.60 CUBIC ANGSTROMS MOLECULAR DIMENSIONS ( Angstroms ) Atom Atom Distance H 15 H 11 7.21325 H 17 H 13 5.53855 C 1 C 10 0.00069 SCF CALCULATIONS = 18 COMPUTATION TIME = 0.160 SECONDS FINAL GEOMETRY ...

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• http://kodomo.fbb.msu.ru/~blackdaffodil/term6/azulene/azulene_opt.arc
• http://kodomo.fbb.msu.ru/~blackdaffodil/term6/napthalene/napthalene_opt.arc
• http://kodomo.fbb.msu.ru/~a_anisenko/term6/azu_opt.arc

О лаборатории . ... Лаборатория теоретической биофизики . Published in Январь 24th, 2016 . Posted by admin in Без рубрики . ... In this article we considerљcalculationљof discrete Laplacian for 1D arrays usingљpython/numpy/scipy. We introduceљthe sparse matrix technique that is rather efficient for computation of certain types of diffusion PDE. continue reading.. Published in Май 19th, 2015 . Posted by comcon1 in Без рубрики . ... continue reading.. ... 2012 ERG Research Group . ...

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• Peter Mamonov ERG Research Group: Лаборатория теоретической биофизики
• pymol ERG Research Group: Лаборатория теоретической биофизики
• GAMESS ERG Research Group: Лаборатория теоретической биофизики

Ionization Dynamics of Atoms Exposed to Strong Laser Pulses: Semi­Analytical Model at Low Field Frequencies Yu.V. Popov Skobeltsyn Institute of Nuclear Physics, Lomonosov Moscow State University Collaboration B. Piraux, A. Hamido. ... INTRODUCTION AND MOTIVATIONS Keldysh has introduced the adiabaticity parameter = (2Ip)1/2/E where is the laser field frequency, E, the field amplitude, and Ip the ionization potential of the atom. ... Both of them, multiphoton processes and tunnel ionization play a role. ...

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• Laboratory of Mathematical Models of Quantum Scattering Processes / MSU

Hybrid States of Surface and Tamm Plasmon-Polaritons in Photonic Crystals B.I. Afinogenov, V.O. Bessonov, I.V. Soboleva, and A.A. Fedyanin Lomonosov Moscow State University, 1 Leninskie gory, 119991 Moscow, Russia afinogenov@nanolab.phys.msu.ru Abstract: Experimental observation of Tamm plasmon-polariton (TPP) and surface plasmonpolariton (SPP) hybrid mode in metal/photonic crystal system is reported. Interaction bet ween TPP and SPP leads to repulsion of their dispersion curves. ...

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• http://nanolab.phys.msu.ru/sites/default/files/romodina_et_al-2015-direct_measurements_of_magnetic_interaction-induced_cross-correlations_of_two.pdf
• http://nanolab.phys.msu.ru/sites/default/files/2013_jetplett.pdf