About: Center for biomolecules and complex molecular systems

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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)

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rdf:type	http://linked.opendata.cz/ontology/domain/vavai/Projekt
rdfs:seeAlso	http://www.isvav.cz/projectDetail.do?rowId=LC512
Description	The Center for biomolecules and complex molecular systems will continue focusing on interconnecting theoretical and experimental research of structure, energetics, dynamics, and activity in biomolecular systems. The principal goal is to enlarge our knowledge of the molecular structure and dynamics of these systems combining quantum chemical and molecular dynamics calculations with experimental techniques, such as chemical synthesis and various spectroscopies. A novel emphasis will be placed on direct contact between calculations and biochemical (in particular nanostructural) applications. This will be enabled by close cooperations between individual laboratories in the Center and international collaborations, particularly within the European context. The results of this basic research will be published in prestigeous impacted journals and will be also presented on international conferences. The focus will be also on applications, particularly in medicinal chemistry. (en) Hlavním úkolem Centra biomolekul a komplexních molekulových systémů bude i nadále těsné spojení teoretického a experimentálního výzkumu struktury, energetiky, dymaniky a aktivity biomolekulárních systémů. Základním cílem je prohloubení znalostí molekulové struktury a dynamiky těchto systémů pomocí kombinace kvantové chemie a molekulárně dynamických výpočtů s experimentálními technikami, jako je organická syntéza a různé typy spektroskopií. Zvýšený důraz bude kladen na úzké propojení teoretických přístupů s biochemickými (zvláště nanostrukturními) aplikacemi. K splnění těchto cílů je třeba nejen těsnější propojení jednotlivých pracovišť sdružených v Centru, ale i prohloubení mezinárodní spolupráce, především v evropském kontextu. Výsledky základního i aplikovaného výzkumu budou publikovány v prestižních impaktovaných časopisech a bude o nich referováno na mezinárodních konferencích.Další výzkum bude směrován k aplikacím, zejména k aplikacím v medicinální chemii.
Title	Center for biomolecules and complex molecular systems (en) Centrum biomolekul a komplexních molekulových systémů
skos:notation	LC512
http://linked.open...avai/cep/aktivita	Basic Research Centres
http://linked.open...kovaStatniPodpora	http://linked.opendata.cz/resource/domain/vavai/projekt/LC512/celkovaStatniPodpora
http://linked.open...ep/celkoveNaklady	http://linked.opendata.cz/resource/domain/vavai/projekt/LC512/celkoveNaklady
http://linked.open...datumDodatniDoRIV	2012-07-03 (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	91884610
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	ZV - Základní výzkum
http://linked.open.../cep/klicovaSlova	biomolecules; complex systems; quantum chemistry; molecular dynamics; organic synthesis; spectroscopy (en)
http://linked.open...ep/partnetrHlavni	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...inujicichPrijemcu	1 (xsd:int)
http://linked.open...cep/pocetPrijemcu	5 (xsd:int)
http://linked.open...ocetSpoluPrijemcu	0 (xsd:int)
http://linked.open.../pocetVysledkuRIV	656 (xsd:int)
http://linked.open...enychVysledkuVRIV	656 (xsd:int)
http://linked.open...lneniVMinulemRoce	2011-02-11 (xsd:date)
http://linked.open.../prideleniPodpory	http://linked.opendata.cz/resource/domain/vavai/cep/prideleniPodpory/32341%2F2010-31
http://linked.open...iciPoslednihoRoku	2011
http://linked.open...atUdajeProjZameru	2012
http://linked.open.../vavai/cep/soutez	SMSM200400LC1
http://linked.open...usZobrazovaneFaze	DUU
http://linked.open...ai/cep/typPojektu	P - Projekt výzkumu a vývoje financovaný ze státního rozpočtu
http://linked.open...ep/ukonceniReseni	2011-12-31 (xsd:date)
http://linked.open.../cep/vedlejsiObor	CC - Organická chemie CE - Biochemie
http://linked.open...ep/zahajeniReseni	2005-02-01 (xsd:date)
http://linked.open...jektu+dodavatelem	The results achieved within the projects of the Centrum of biomolecules and complex molecular systems (coordinator Prof. Ing. Pavel Hobza, DrSc, FRSC) significantly improved the understanding of non-covalent interactions in nano- and biosystems. These results are important also in the field of applied research. In the activities of the Centrum both Czech and foreign students were involved. (en) Výsledky dosažené v Centru biomolekul a komplexních molekulových systémů ( řešitel Prof. Ing. Pavel Hobza, Dr.Sc., FRSC) výrazně posunuly znalosti v oboru nekovalentních interakcí v nano- a biosystémech. Získané poznatky jsou významné nejenom v základním výzkumu ale také pro oblast aplikovaného výzkumu. Do řešení nejaktuálnějších projektů byli rovněž zahrnuti čeští i zahraniční studenti. (cs)
http://linked.open...tniCyklusProjektu	ZBBBBBKU
http://linked.open.../cep/klicoveSlovo	biomolecules complex systems molecular dynamics organic synthesis quantum chemistry
is http://linked.open...vavai/riv/projekt of	Molecular dynamics of polarizable models Low-temperature and high-temperature approximations for penetrable-sphere fluids: Comparisons with Monte Crlo simulations and integral equation theories Ammoxidation of Propane over Fe-zeolites: Effect of Reaction Variables and Catalyst Composition and Structure Microcalorimetric and FTIR study of the adsorption of carbon dioxide on alkali-metal exchanged FER zeolites Mechanistic Dichotomy in the Asymmetric Allylation of Aldehydes with Allyltrichlorosilanes Catalyzed by Chiral Pyridine N-Oxides DNA conformations and their sequence preferences Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids General Base Catalysis for Cleavage by the Active-Site Cytosine of the Hepatitis Delta Virus Ribozyme: QM/MM Calculations Establish Chemical Feasibility Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description A change in nucleotide selectivity pattern of porphyrin derivatives after immobilization on gold nanoparticles Spectroscopic binding studies of novel fluorescent distamycin derivatives Studium komplexace metallakarboranů s cyklodextriny pomocí NMR spektroskopie A polarizable three-site water model with intramolecular polarizability Fluids of hard nonspherical molecules. I. Higher virial coefficients Fluids of hard nonspherical molecules. II. Monte Carlo data and equation of state One-pot reaction as an efficient method for rigid molecular tweezers Introduction to the Thermodynamics of Hard Spheres and Related Systems Structure of Hard Spheres and Related Systems Shear viscosity of ionic liquids from non-equilibrium molecular dynamics simulation Solubilization and deaggregation of cobalt bis(dicarbollide) derivatives in water by biocompatible excipients Oxoanion binding: a change of selectivity for porphyrin?alkaloid conjugates as a result of substitution pattern Chiral switch of enzymatic ketone reduction by addition of gamma-cyclodextrin Methyl gallate as the framework for the construction of fluorous building blocks Hydrogen-Bond Defect in the Structure of Ice Ih Virial coefficients and equation of state of the penetrable sphere model Critical consolute point in hard-sphere binary mixtures: effect of the value of the eight and higher virial coefficients on its location MOLECULAR DYNAMICS SIMULATIONS OF AQUEOUS SOLUTIONS OF IONIC LIQUIDS Aminophenyl- and nitrophenyl-labeled nucleoside triphosphates. Synthesis, enzymatic incorporation and electrochemical detection A Modular Methodology for the Synthesis of 4- and 3- Substituted Benzene and Aniline C-Ribonucleosides On the origin of diastereoselectivity in [2+2+2] cycloisomerization of chiral triynes: Controlling helicity of helicene-like compounds by thermodynamic factors A new linker for solid-phase synthesis of oligonucleotides with terminal phosphate group Computational and fourier transform infrared spectroscopic studies on carbon monoxide adsorption on the zeolites Na-ZSM-5 and K-ZSM-5: Evidence of dual-cation sites A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems Specific ion binding to macromolecules: Effects of hydrophobicity and ion pairing Biomolecular simulations of membranes: Physical properties from different force fields A sodium atom in a large water cluster: Electron delocalization and infrared spectra Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution On the miscibility of ethers and perfluorocarbons. An experimental and theoretical study Voda samá voda Modular synthesis of 5-substituted thiophen-2-yl C-2'-deoxyribonucleosides Modular synthesis of 4-aryl- and 4-amino-substituted benzene C-2'-deoxyribonucleosides On the mechanism of asymmetric allylation of aldehydes with allyltrichlorosilanes catalyzed by QUINOX, a chiral isoquinoline N-oxide Evaluation of the intramolecular basis set superposition error in the calculations of langer molecules: [n]helicenes and Phe -Gly-Phe tripeptide Anomalous adsorptive properties of HIV protease: Indication of two-dimensional crystallization? Non-standard base pairing and stacked structures in methyl xanthine clusters Theoretical Study on the Complexes of Benzene with Isoelectronic Nitrogen-Containing Heterocycles Monitoring ice nucleation in pure and salty water via high-speed imaging and computer simulations Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses Ionization of aqueous cations: Photoelectron spectroscopy and ab initio calculations of protonated imidazole Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfaces Origin of the X-Hal (Hal ) Cl, Br) Bond-Length Change in the Halogen-Bonded Complexes A DFT-D investigation of the mechanisms for activation of the wild-type and S810L mutated mineralocorticoid receptor by steroid hormones Ion specific protein assembly and hydrophobic surface forces Water structuring and hydroxide ion binding at the interface between water and hydrophobic walls of varying rigidity and van der waals interactions Interaction of acetonitrile with Na-zeolites: adsorption modes and vibrational dynamics in the zeolite channels and cavities Stable triazenes derived from 2-alkylaminonaphthalenes and 5-nitrobenzo[c]-1,2-thiazole-3-diazonium hydrogensulfate Modular methodology for the synthesis of various aryl C-2'-deoxyribonucleosides

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