... Enzyme-substrate structure for the guanosine triphosphate hydrolysis by the elongation factor EF-Tu: comparison of the results of quantum and molecular mechanics and molecular dynamics . ... The results of the combined quantum mechanics – molecular mechanics (QM/MM) and molecular dynamics simulations are compared. ... Moscow University Chemistry Bulletin . 2008, Vol. ... 6, P. 389 . Copyright (C) Chemistry Dept., ... Copyright (C) Chemisty Department of Moscow State University . ...

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• Structure and Interaction Energies of the Ar...Cl2 Complex. Application of the
• PC Crystal Chemistry Analysis of Organic Crystal Structures
• Molecular Structure and Conformations of Bicyclopentyl, C5H9-C5H9, as Studied

... 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: Optics and Quantum Electronics | Moscow University Supercomputing
• APPLICATIONS: Plasma Physics | Moscow University Supercomputing Center
• APPLICATIONS: Inorganic Chemistry | Moscow University Supercomputing Center

Calculations of interactions in biomolecular systems: comparison of quantum and classical approaches" . Bazhanova Z.G., Khrenova M.G., Nemukhin A.V. Methodical aspects of molecular mechanics, quantum chemistry, and combined quantum mechanics/molecular mechanics (QM/MM) approaches are discussed with respect to the intermolecular interaction calculations between some aminoacids (arginine, histidine, and serine) and water molecules. ... PostScript (in Russian) (1.28MB) . ...

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• "Simulation of a molecular structure formation as a result of thermal
• "High-resolution difference schemes of flux calculation and their application
• "An approach to the implementation of numerical methods on unstructured grids"

Электронная библиотека Попечительского совета . ... Dykstra C.E. - AB Initio Calculation of the Structures and Properties of Molecules . ... Название: AB Initio Calculation of the Structures and Properties of Molecules . Автор: Dykstra C.E. Аннотация: . This book is intended as a guide to the ab initio calculation of molecular structure and properties. ... Электронная библиотека попечительского совета мехмата МГУ , 2004-2016 . ...

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• Springborg M. - Methods of Electronic-Structure Calculations: From Molecules to
• Cherubini U., Della Lunga G. - Structured Finance: The Object-Oriented Approach
• Kim G.J. - Building Virtual Reality Systems: The Structured Approach ::

This home page belongs to small group of scientists working at . Sternberg Astronomical Institute which is a part of Moscow State University . ... Электронная библиотека научно-технической и художественной литературы (доступна только из ГАИШ) . ... Local staff . Dr. Edward Kononovich (konon -at- sai.msu.ru), Associate Professor . ... Dr. Sergey Ayukov (asv -at- sai.msu.ru), Research Fellow, Webmaster of the group . ... Joint seminar of Solar Studies Structure Group and Solar Photometry Group . ...

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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 . ... Structure показать полностью.. ... Str , J. of Molecular Structure , J.Mol.Struct , J.Molecular Structure , Journal Molecular Structure , Journal of Molecular Structure, . ... Panchenko Yu N. , Abramenkov A.V. в журнале Journal of Molecular Structure , издательство Elsevier BV (Netherlands) , том 1108, с. 618-622 DOI . ...

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• Oberhammer H. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Zaitseva I.G. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического
• Vishnevskiy Y.V. - сотрудник | ИСТИНА - Интеллектуальная Система Тематического

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

S .. ... a database of structures of DNA-protein and RNA-protein complexes. ... a program for finding hydrophobic clusters in 3D structures of macromolecules . ... search of conserved hydrophobic clusters in aligned 3D structures of protein families . ... a program for analysis of multiple alignments . ... a program for automatic detection of aligned blocks in a multiple protein alignment. ... a program for detection of aligned blocks in a multiple alignment of sequences of PDB chains. ...

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• S publications
• Hydrophobic clusters

Secondary structures in the coding regions of mRNAs: literature survey and comparison of prediction methods Aleksandra Vasileva3, Michael Kiening1, Dmitrij Frishman1, 1 2,3 Department of Bioinformatics, Technische UniversitДt MЭnchen ... 195251 , Russia, aleksandra.vasileva.spbpu@gmail.com mRNA molecules contain three main domains ­ 5'UTR (untranslated region), CDS ( coding region), and 3'UTR ... One of the options in this case is to compute the distance between two RNA structures. ... Fig. ...

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• http://mccmb.belozersky.msu.ru/2013/abstracts/abstracts/17.pdf
• http://mccmb.belozersky.msu.ru/2015/proceedings/abstracts/81.pdf
• http://mccmb.belozersky.msu.ru/2015/proceedings/abstracts/37.pdf

Prediction of physical properties of materials based only on their chemical composition has long been an intriguing task. ... The main interests of Prof. Lebedev 's group are physical properties of crystals exhibiting structural instability, in which different phase transitions (including the ferroelectric one) can appear. ... A.I. Lebedev. ... Physics of the Solid State 51 , 362 (2009) ; e-print arXiv:1305.0240 (2013) ; [local copy] . ... Physics of the Solid State 51 , 2324 (2009) ; [local copy] . ...

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• Kinetics of domain structure in ferroelectric thin films
• EXAFS studies of semiconductors and ferroelectrics
• EXAFS studies of the local structure of In in PbTe, SnTe and GeTe

BRAGI . BRAGI is an interactive protein-modelling program. ... Display of proteins or non-proteins; Different file formats (Brookhaven, RDI, Sybyl MOL2) . ... Calculation and display of the molecular surface (coloured by electrostatics or hydrophobicity; solid or wireframe) . Calculation and display of secondary structure . ... SGI, HP, DEC, Sun, Linux (there exists a Linux directory in the distribution). ... SAL Home | Other Scientific Fields | Chemistry, Biology Related . ...

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• SAL- Other Scientific Fields - Chemistry, Biology Related - Protein Structure
• Zen: SkyPixelization
• SAL -- Scientific Applications on Linux -- New Items Added in 2000/03 and

... Synthesis, Crystal and Electronic Structure of Subvalent Metal Compounds . Head of the Group: Prof. B.A.Popovkin . Group Staff . ... Main research interests - design and synthesis of new inorganic compounds with isolated cluster fragments or low-dimensional extended systems of homo- or heteronuclear metal-metal bonds; the search for new compounds featuring drastic anisotropy of physical properties; determination of correlations between crystal and electronic structures of such compounds. ...

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• Diploma
• CLUSTERS AND EXTENDED METAL-META
• Prof. Dolgikh group. Publications 2007

... About lab . ... The LidarK library provides an open-source framework for processing multidimensional point data such as 3D LIDAR scans. ... Download LidarK 2.0 , or browse for the previous versions and data samples . ... We called the data structure we designed Seg-Tree . ... GML LidarK Library v. 2.0 September 10, 2010 Download . GML LidarK Library v. 1.2 December 5, 2008 Download . GML LidarK Library v. 1.1 September 9,2008 Download . GML LidarK Library v. 1.0 July 1, 2008 Download . ...

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• GML LidarK Library | Лаборатория компьютерной графики и мультимедиа
• Subjective Comparison of Video Codecs | Graphics and Media Lab
• Reconstruction of structure and texture of city building facades. | Graphics

... Sukhachev D.V., Pivina T.S., Zhokhova N.I., Zefirov N.S., Zeman S. QSPR Approach to the Calculation of Rate Constant of Gomolysis of Nitro Compounds in Different State of Aggregation: 1. ... Zhokhova N.I., Baskin I.I., Palyulin V.A., Zefirov A.N., Zefirov N.S. Fragmental Descriptors in QSPR: Application to Molecular Polarizability Calculations. ... Zhokhova N.I., Baskin I.I., Palyulin V.A., Zefirov A.N., Zefirov N.S. Fragmental Descriptors in QSPR: Flash Point Calculations. ...

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• General Approaches to Statistical Thermodynamics of Copolymers of Practical
• cv.html
• New Methods of Organosilicon Chemistry - Chair of Polymer and Crystal Physics

Databases (NSDC) of the Natural Planetary Satellites. ... NSDC: Database of astrometric observations of Natural Planetary Satellites . ... They are thoroughly looking for observations in different sources, creating their owndatabases which are then mostly inaccessible to other researchers. ... In the file "content" with explications, the reference is given to the data source as well as the bibliographic reference. ... Data sources. ... Why a specific bibliographic database for Natural satellites? ...

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. QM/MM approach is applied to modelling of GTP hydrolysis reaction mechanism. We use X-ray structure as initial atom coordinates for QM/MM calculations. We consider 2 systems: free EF-Tu and complex with ribosome.

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• Laboratory of Chemical Cybernetics
• History
• People

... 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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... The main problem is increasing the recognition rate of some recognition engines, working in some restricted domains, such as telephone time-table question-answer systems and so on. ... Our algorithms allow user to get recognition variants, which are right sentences in some formal language. ... We suppose that BRE can produce a set of recognition variants in the form of the "complex chain". ... Length of complex chain is the number of vertexes in its graph. ... const*n^2 . ...

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... Sinergetic has recommended itself in the most various areas: to physics, chemistry, biology, and even in public sciences. ... The purpose of research was the study of laws of heat transfer process in active environment, which is nonequilibrium and itself can give the contribution to change of temperature. ...

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• Magnetic system with regular structure
• MCE-2016

MCQDPT vs. XMCQDPT: low-lying excited states of O3 molecule Ilya G. Ryabinkin1 , Laboratory of Quantum Mechanics and Molecular Structure, Chemistry Department of Moscow State University, 119991, Leninskie Gory 1-3, Moscow, Russia. ... XMCQDPT: low-lying excited states of O3 Introduction: A brief overview of MCQDPT theory Reliable, cost-effective alternative to other multi-reference (MR) approaches, such as MR-CI(+Q), ic -MRCI, MR-AQCC and MR-ACPF. ... XMCQDPT: low-lying excited states of O3 ...

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• http://classic.chem.msu.su/gran/gamess/largescale.pdf