About: Structure and dynamics of complex molecular systems and biomolecules

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Projekt, within Data Space : linked.opendata.cz associated with source document(s)

Attributes	Values
rdf:type	http://linked.opendata.cz/ontology/domain/vavai/Projekt
rdfs:seeAlso	http://www.isvav.cz/projectDetail.do?rowId=LN00A032
Description	The research and educational center will focus on theoretical, computational, and experimental study of the structure, energetics, dynamics, and reactivity of molecular clusters, molecular sieves, DNA, and proteins in the gas and liquid phases.The proposed project will profit from the interdisciplinary approach to the topic and from a close collaboration between theoreticians and experimentalists within the center.A broad set of computational techniques including quantum chemical, classical and quantum molecular dynamics, and Monte Carlo simulations together with flourescence and femtosecond pump-probe spectroscopies will be employed.The project will have a significant practical output in the realm of molecular sciences, biotechnologies, medicine, catalysis, and environmental sciences. (en) Zaměření výzkumného a školícího centra bude na teoretické, výpočetní a experimentální studium struktury, energetiky, dynamiky a reaktivity molekulových klastrů, molekulových sítí, DNA a proteinů jak v plynné tak v kapalné fázi.Výhodou navrhovaného projektu je interdisciplinární přístup a úzká spolupráce teoretiků a experimentátorů v rámci centra.Ke studiu bude použit široký soubor výpočetních techik, zahrnujících kvantově chemické výpočty, simulace klasické a kvantové molekulové dynamiky a metodu Monte Carlo, jakož I flourescenční a femtosekundovou spektroskopii.Řešení projektu bude mít významný dopad na molekulové vědy, biotechnologie, lékařství, katalýzu a ochranu životního prostředí.
Title	Structure and dynamics of complex molecular systems and biomolecules (en) Struktura a dynamika komplexních molekulových systémů a biomolekul
skos:notation	LN00A032
http://linked.open...avai/cep/aktivita	Research centres
http://linked.open...kovaStatniPodpora	http://linked.opendata.cz/resource/domain/vavai/projekt/LN00A032/celkovaStatniPodpora
http://linked.open...ep/celkoveNaklady	http://linked.opendata.cz/resource/domain/vavai/projekt/LN00A032/celkoveNaklady
http://linked.open...datumDodatniDoRIV	2008-05-28 (xsd:date)
http://linked.open...i/cep/druhSouteze	VS - Veřejná soutěž ve výzkumu a vývoji
http://linked.open...ep/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open.../cep/fazeProjektu	1757176
http://linked.open...ai/cep/hlavniObor	CF - Fyzikální chemie a teoretická chemie
http://linked.open...hodnoceniProjektu	V - Vynikající výsledky (s mezinárodním významem apod.). Zároveň byly splněny cíle a předpokládané výsledky uvedené ve smlouvě / rozhodnutí o poskytnutí podpory.
http://linked.open...vai/cep/kategorie	NV - Aplikovaný výzkum s výjimkou průmyslového výzkumu (tzv. %22neprůmyslový výzkum%22)
http://linked.open.../cep/klicovaSlova	molecular clusters, biomolecules, DNA, proteins, molecular sieves, quantum chemistry, molecular dynamics, Monte Carlo, fluorescence spectroscopy, femtosecond spectroscopy (en)
http://linked.open...ep/partnetrHlavni	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...inujicichPrijemcu	0 (xsd:int)
http://linked.open...cep/pocetPrijemcu	1 (xsd:int)
http://linked.open...ocetSpoluPrijemcu	3 (xsd:int)
http://linked.open.../pocetVysledkuRIV	223 (xsd:int)
http://linked.open...enychVysledkuVRIV	223 (xsd:int)
http://linked.open...okUkonceniPodpory	2004
http://linked.open...okZahajeniPodpory	2000
http://linked.open...iciPoslednihoRoku	2005
http://linked.open...atUdajeProjZameru	2005
http://linked.open.../vavai/cep/soutez	SMSM0031008
http://linked.open...usZobrazovaneFaze	DUU
http://linked.open...ai/cep/typPojektu	P - Projekt výzkumu a vývoje financovaný ze státního rozpočtu
http://linked.open.../cep/vedlejsiObor	CH - Jaderná a kvantová chemie, fotochemie
http://linked.open...jektu+dodavatelem	Centrum dosáhlo špičkových výsledků ve výpočetním a experimentálním studiu struktury a dynamiky komplexních molekulových systémů: především biomolekul v plynné fázi a jejich hydratace, reaktivity kovů v molekulových sítech, heterogenní chemie vodných aer (cs) Top results were obtained in computational and experimental studies of the structure and dynamics of complex molecular systems: in particular biomolecules in the gas phase and their hydration, reactivity of metals in molecular sieves and heterogenous che (en)
http://linked.open...tniCyklusProjektu	ZBBBKU
http://linked.open.../cep/klicoveSlovo	molecular clusters DNA Monte Carlo biomolecules fluorescence spectroscopy molecular dynamics molecular sieves proteins quantum chemistry
is http://linked.open...vavai/riv/projekt of	Why is the N1-H stretch vibration frequency of guanine shifted upon dimerization to the red and the amino N-H stretch vibration frequency to the blue? Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Part 3. Adenine Counter-ion effects and interfacial properties of aqueous tetrabutylammonium halide solutions Global phase diagrams of the van der Waals-Dieterici and the BMCSL-Dieterici equations of state Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule High-temperature phase transitions in SrBi2Ta2O9 film: a study by THz spectroscopy High-frequency dielectric spectroscopy and soft lattice dynamics of disordered ferroelectrics Localization of Cu+ Sites and Framework Al Positions in High-silica Zeolites: Combined Experimental and Theoretical Study. The mid-IR absorption spectrum of gas-phase clusters of the nucleobases guanine and cytosine Metal cation - methyl interactions in CB11Me12 - salts of Me3Ge+, Me3Sn+, and Me3Pb+ Prediction of molecular dipole moments from bond moments: testing of the method by DFT calculations on isolated molecules Potential energy surface of the cytosine dimer: MP2 complete basis set limit interaction energies, CCSD(T) correction term, and comparison with the AMBER force field The Amino Group in Adenine: MP2 and CCSD(T) Complete Basis Set Limit Calculations of the Planarization Barrier and DFT/B3LYP Study of the Anharmonic Frequencies of Adenine Some aspects of DNA condensation observed by fluorescence correlation spectroscopy Ab initio electronic structure of thymine anions Basicity of carboxylic acids: resonance in the cation and substituent effects Knowledge-based elastic potentials for docking drugs or proteins with nucleic acids Molecular dynamics study of the conformational behavior of branched glycopeptides during the solid-phase synthesis. The effect of insert and terminal groups Fluid-Fluid Phase Equilibria in Hard-Sphere Binary Mixtures. Enhanced long-range Si...N interactions in organosilicon cations. A theoretical study. Magnesium and biological activity of oxytocin analogues modified on aromatic ring of amino acid in position 2. Correlated ab inito Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Guanine: Surprising Stabilization of Rare Tautomers in Aqueous Solution Coordination of Alkali Metal Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study. The Infrared Spectrum of CN in Its Ground Electronic State Interaction of two groups in a molecule through a double bond: concept of the pi-inductive effect Isomer selective IR experiments and correlated ab initio quantum chemical calculations support planar H-bonded structure of the 7-methyl adenine...adenine and stacked structure of the 9-methyl adenine base pairs Interactions of hydrated divalent metal cations with nucleic acid bases. How to relate the gas phase data to solution situation and binding selectivity in nucleic acids Liquid Matter Workshop 2004 Steric inhibition of resonance: revision of the principle on the electronic spectra of methyl-substituted acetophenones Synthesis and Characterization and Structural Investigation of the First Vanadocene(IV) Carboxylic Acid Complexes Prepared fron the Vanadocene Dichloride Structure and Hydrogen Bonding of 2-aminopyridine (H2O)n (n=1,2) Studied by Infrared Ion Depletion Spectroscopy Structure and Hydrogen Bonding of Different Isomers of 2-Aminopyridine.NH3 Studied by IR/R2PI Spectroscopy Surface-Dependent Transitions during Self-Assembly of Phospholipid Membranes on Mica, Silica, and Glass Unusual binding mode of an HIV-1 protease inhibitor explains its potency against multi-grug-resistant virus strains. Amphiphilic block copolymer micelles in polar and aqueous media. Experimental study and computer simulations Acetic Acid Dimer in the Gas Phase, Nonpolar Solvent, Microhydrated Environment, and Dilute and Concentrated Acetic Acid: Ab initio Quantum Chemical and Molecular Dynamics Simulations Fluorescence Correlation Spectroscopy Using Octadecylrhodamine B as a Specific Micelle-Binding Fluorescent Tag, Light Scattering and Tapping Mode Atomic Force Microscopy Studies of Amphiphilic Water-Soluble Block Copolymer Micelles. The ferroelectric soft mode and central mode in SrBi2Ta2O9 films Octadecylrhodamine B as a specific micelle-binding fluorescent tag for fluorescence correlation spectroscopy studies of amphiphilic water-soluble block copolymer micelles. Spectroscopic behavior in aqueous media New Parameterization of the Cornell et al Empirical Force Field Covering Amino Group Nonplanarity in Nucleic Acid Bases. Accurate equation of state of the hard sphere fluid in stable and metastable regions A Polar Isomer of Formic Acid Dimer Formed in Helium Nanodroplets A theoretical study of the MgNC/MgCN isomerization in the electronic ground state A density functional study of EPR hyperfine coupling of vanadocene(IV) complexes Accurate interaction energies of hydrogen-bonded nucleic acid base pairs First Local Minimum of the Formic Acid Dimer Exhibits Simultaneously Red-shifted O-H... O and Improper Blue-shifted C-H... O Hydrogen Bonds Ferrocene-modified purines as potential electrochemical markers: synthesis, crystal structures, electrochemistry and cytostatic activity of (ferrocenylethynyl)-and (ferrocenylethyl)purines Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group New Rotation-Vibration Band and Potential Energy Function of NeH+ in the Ground Electronic State Nonadiabatic chemical reaction triggered by electron photodetachment: An ab initio quantum dynamical study Optical two-photon absorption in GaAs measured by optical-pump terahertz-probe spectroscopy Optical rectification at metal surfaces Optical pump-terahertz probe spectroscopy of dyes in solutions: Probing the synamics of liquid solvent or solid precipitate? Density expansion of the pair correlation and bridge functions of the hard sphere fluid Acidities of Nitrous and Nitric Acids Steric Effects in Isolated Molecules: Gas-Phase Basicity of Methyl-Substituted Acetophenones.

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