... Structural parameters of o-chloroanisole have been determined using a dynamic model from electron diffraction together with vibrational spectroscopic data and ab initio calculations. A new approach to calculate the nonparametric torsional potential of the methoxy group based on Tikhonov's method of regularization was applied. ... These values are in good agreement with those calculated by the ab initio method. ... Laboratory of Electron Diffraction ...

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• Moscow University Chemistry Bulletin Vol. 53, No. 4, P. 219 (2012)
• PC Crystal Chemistry Analysis of Organic Crystal Structures
• Ab initio quasirelativistic calculations on excited states of OsO4 and IrO4+

AMMP . ... In addition to standard features, like numerically stable molecular dynamics, fast multipole method for including all atoms in the calculation of long range potentials and robust structural optimizers, it has a flexible choice of potentials and a simple yet powerful ability to manipulate molecules and analyze individual energy terms. ... Source Code Availability: Yes . ... RedHat RPM Package: Yes . ... None . ... SAL Home | Other Scientific Fields | Chemistry, Biology Related . ...

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• SAL- Other Scientific Fields - Chemistry, Biology Related - WIEN97
• SAL- Other Scientific Fields - Chemistry, Biology Related - Dalton
• SAL- Other Scientific Fields - Chemistry, Biology Related - steric

... 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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Выберите категорию обращения: Общие вопросы Отчеты Рейтинги Диссертационные советы Конкурсы Ввод данных Структура организаций Пользователи Проблемы с регистрацией\входом в систему . ... Войти в систему . ... Kolesnikova Inna N. , Dorofeeva Olga V., Karasev Nikolay M. , Heinz Oberhammer , Shishkov Igor F. в журнале Journal of Molecular Structure , издательство Elsevier BV (Netherlands) , том 1074, с. 196-200 . ...

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• Klos J. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Szcz??niak Ma?gorzata M. - сотрудник | ИСТИНА - Интеллектуальная Система
• Yungman V.S. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического

... Acceleration of molecular dynamics simulations using the fast multipole method and graphics processing units" . ... High-performance computations are achieved via the fast multipole method (FMM) for force calculation and the use of heterogeneous architectures, consisting of central and graphics processing units (CPU and GPU, respectively). ... Keywords: molecular dynamics, electrostatic interaction, fast multipole method, FMM, heterogeneous computations, GPU . ...

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• "Calculations of interactions in biomolecular systems: comparison of quantum
• "A numerical method for approximate calculation of the value function in the
• "Calculation of molecular complexation free energy by thermodynamic integration

О лаборатории . ... Лаборатория теоретической биофизики . ... Posted by Peter Mamonov in Без рубрики . ... continue reading.. ... PES scan can be done using linear translations, and rotations of atomic groups. ... Given a molecular object name and QM part selection name (which can be defined using either approach available in PyMol) it generates output file with corresponding input groups. ... 2011 ERG Research Group . ...

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• python ERG Research Group: Лаборатория теоретической биофизики
• pymol ERG Research Group: Лаборатория теоретической биофизики
• GAMESS ERG Research Group: Лаборатория теоретической биофизики

... Applications of Molecular Mechanics to Metal Complexes" . ... Molecular mechanics study of the mixed-ligand lanthanide complexes using Gillespie-Kepert model . ... Within MM-GK, the same parameters are applicable to complexes of different coordination numbers/polyhedra. ... Gillespie-Kepert model . ... Using derived computational parameters, we calculated the geometry of 39 lanthanide ion nonaaqua complexes, 6 octaaqua complexes and 18 beta- diketonate and aqua-beta-diketonate complexes. ...

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• Molecular Mechanics Calculations of beta-Diketonate, Aqua, And
• The Molecular Mechanic Approach to Coordination Compounds: Force Field Based on

Электронная библиотека Попечительского совета . ... Frank A. Blood - Approximate calculations for the two-dimensional Ising model . ... Название: Approximate calculations for the two-dimensional Ising model . Автор: Frank A. Blood . ... A self-consistent molecular field approximation for the two-dimensional, square-lattice Ising model is used to calculate the energy and magnetization. ... Электронная библиотека попечительского совета мехмата МГУ , 2004-2016 . ...

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• HyperChem Computational Chemistry :: Электронная библиотека попечительского
• Allen M.P., Tildesley D.J. - Computer simulation of liquids :: Электронная
• Springborg M. - Methods of Electronic-Structure Calculations: From Molecules to

... 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

Next: Discussion Up: Old neutron star distribution Previous: Galactic potential . It proves to be teachful to have a look at the calculated distribution (Fig. ... The galactic z -distribution of stars and peculiar velocities slightly smear out this narrow boundary. ... The final picture (Fig. ) of the old neutron star density distribution is obviously the sum of filled equipotential lobes with different weighted with the probability shown in the Fig. ...

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• Galactic potential
• Calculation of binary NS coalescence rates
• Calculation of Binary Neutron Star Coalescence Rates

... Mathematical methods in biology, ecology and chemistry , , , . ... 2005, . ... 0.5, +); (­0.5; +0.5), -- (­; ­0.5]. ... His = 6.6, Glu 4.5, Asp 4.5 [4]. , , . ... Mehler E.L., Guarnieri F. A self-consistent, microenvironment modulated screened coulomb potential approximation to calculate pH-dependent electrostatic effects in proteins // Biophys J. 1999. ... However, of particular importance is exact knowledge of the distribution of the electrostatic potential on the surface of the protein. ...

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• http://www.mce.biophys.msu.ru/archive/doc15612/doc.pdf
• http://www.mce.biophys.msu.ru/archive/doc61424/eng.pdf
• http://www.mce.biophys.msu.ru/archive/doc151854/eng.pdf

... Applied Geochemistry , 1999, 14 (2): 95-107. Potential response of forest soils to sulphur deposition in the Norwegian-Russian border area in the surroundings of the Pechenganikel smelters, the major sulphur emitters in the northern Europe, has been assessed with the PROFILE model. The release rate of base cations due to weathering range from 0.05 to 0.28 kmolc/ha/yr in the 0 - 50 cm soil layer, thus demonstrating the high sensitivity of the coarse and thin podzols studied. ...

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... Supercomputing Technologies in Science, Education and Industry Almanac Series . ... Technological Institute for Superhard and Novel Carbon Materials . ... Therefore, in solving the problems will be applied as specialized methods for the study of polyatomic structures - the method of empirical potentials Brenner . ... AREA: Condensed Matter Physics, Theoretical Physics, Physical Chemistry . ... Moscow State Uiversity . ... Research Computing Center (RCC) of Lomonosov Moscow State University . ...

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

... Laboratory of Medicinal Chemistry was established at the Department of Chemistry, Lomonosov Moscow State University in October 2013. ... We apply modern molecular modeling and chemoinformatics methods as well as develop new approaches. ... We have developed efficient methods for the analysis of quantitative structure-activity relationships and design of novel promising structures based on diverse theoretical approaches. ... Home . ... Research . ... 2016 Laboratory of Medicinal Chemistry ...

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• Research - Laboratory of Medicinal Chemistry

... In this work, computational prediction of novel HIV-1 entry inhibitors presenting peptidomimetics of potent bNAb VRC01 that partially mimics binding of the cellular receptor CD4 to gp120 was carried out based on the analysis of the X-ray complex of this antibody antigen-binding fragment with the HIV envelope gp120 core [2]. ... In particular, the MMs02391040, MMs03919199, MMs02489375 and MMs03927127 compounds (Figure 1) form hydrogen bonds and salt bridges with Asp-368 of gp120. ...

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• http://mccmb.belozersky.msu.ru/2013/abstracts/abstracts/137.pdf
• http://mccmb.belozersky.msu.ru/2013/abstracts/abstracts/45.pdf
• http://mccmb.belozersky.msu.ru/2013/abstracts/abstracts/48.pdf

... Moskovsky Alexander . ... Rogov Alexander . Modeling the reaction of hydrolysis of peptide bonds by trypsin by using quntum mechanical - molecular mechanical methods . ... Title: "Modeling Spectra of Molecular Clusters by Quantum Chemistry and Molecular Dynamics Methods" . ... Title: "Development of the Combined Quantum Mechanical - Molecular Mechanical Methods" . ... Title: "Modeling mechanisms of enzymatic hydrolysis reactions by the combined quantum mechanical - molecular mechanical methods" . ...

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• Current Projects
• People

... Description of the model of a minimal interaction of a gravity with scalar matter fields. ... Separation of equations for the physical degrees of freedom (a specially chosen gauge). ... Branon mass spectrum in the theory with a potential . Asymmetric background solutions and the defect of the cosmological constant. ... Generation of asymmetric brane Two scalar doublets Mass spectrum equation Solution even function odd function ( ( FL0) + FL1 ) provides an asymmetric brane localization for fermions ...

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• http://qfthep.sinp.msu.ru/talks/qfthep2010_dubinin.pdf
• http://qfthep.sinp.msu.ru/talks/QFTHEP202.pdf
• http://qfthep.sinp.msu.ru/talks/QFTHEP2010Dolgopolov.pdf

Electron and proton impact ionization of atoms and molecules . Theory of few-body Coulomb scattering This is one of the major topics in the research activity of our laboratory. ... Electron momentum spectroscopy (EMS) EMS is the (e,2e) method involving high incident energy and large momentum transfer. ... We develop a theory of the single- and double-ionization EMS processes in atomic and molecular systems. ... c) Laboratory of mathematical models of quantum scattering processes, 2012 . ...

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... CompHEP Models. ... CompHEP is based on an idea of the physical model. ComHEP Models are very simular to physical models in high energy physics, like Standards Model or MSSM. ... Two of them are versions of the Standard Model (SU(3)xSU(2)xU(1)) in the unitary and t'Hooft - Feynman gauges. ... Standard Model in Feynman gauge . ... This output can be written in LaTeX format and in the form of CompHEP model files, which allows one to start calculations of processes in the new physical model. ...

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... OF DOUBLY OCCUPIED LEVELS = 21 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 269.502 HEAT:-13.14548 CYCLE: 2 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 51.308 HEAT:-24.13223 CYCLE: 3 TIME: 0.004 TIME LEFT: 2.00D GRAD.: ... 36.015 HEAT:-25.98023 CYCLE: 5 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 30.949 HEAT:-26.13628 CYCLE: 6 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 17.234 HEAT:-26.29773 CYCLE: 7 TIME: 0.004 TIME LEFT: 2.00D GRAD.: ...

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• http://kodomo.cmm.msu.ru/~lu.andreeva/2_opt.out
• http://kodomo.cmm.msu.ru/~ksenia_yashina/projects/mopac/3_opt.out
• http://kodomo.cmm.msu.ru/~ksenechka91/strange_opt.out