About: Theoretical calculations of the interaction and properties of the transition metal complexes with biomolecules.

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About: Theoretical calculations of the interaction and properties of the transition metal complexes with biomolecules. Goto Sponge NotDistinct Permalink

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=ME10149
Description	Exploration of the reaction mechanism of various interactions between metallodrugs active in the anticancer treatment with models of DNA/RNA (nucleobases, nucleotides or oligonucleotides) and proteins (amino acids or short peptide sequences) represent the main goal of the project. Having explored thermodynamic and kinetic parameters of cisplatin activation, i.e. the hydration process of replacement chloroligands with water, reaction mechanism of other metal complexes will be explored. Quantum chemical tools based on the DFT and combined QM/MM techniques will be employed. This concerns the so called piano—stool ruthenium(II) complexes (there are two families of them) where some basic aspect of the adduct formation with biomolecules are still uncleared. We plan to explore several points of this interactions. The role of the size of arene ligands plays important role. Similarly, the interaction of tetrakisacetato-diaqua-dirhodium(II,II) complexes with DNA bases represents very complex and demandin (en) Osvětlení reakčních mechanismů interakcí organokovových komplexů s modely DNK/RNK (nukleobázemi, nukleotidy a oligonukleotidy) a proteinů (aminokyselinovými postranními řetězci popř. krátkými peptidovými sekvencemi) pomocí metod kvantové chemie
Title	Theoretical calculations of the interaction and properties of the transition metal complexes with biomolecules. (en) Teoretické výpočty interakcí a vlastností komplexů přechodných kovů s biomolekulami.
skos:notation	ME10149
http://linked.open...avai/cep/aktivita	KONTAKT
http://linked.open...kovaStatniPodpora	http://linked.opendata.cz/resource/domain/vavai/projekt/ME10149/celkovaStatniPodpora
http://linked.open...ep/celkoveNaklady	http://linked.opendata.cz/resource/domain/vavai/projekt/ME10149/celkoveNaklady
http://linked.open...datumDodatniDoRIV	2013-06-28 (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	92825220
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	computational simulations molecular structures quantum chemical calculations organometallic compounds (en)
http://linked.open...ep/partnetrHlavni	Matematicko-fyzikální fakulta
http://linked.open...inujicichPrijemcu	0 (xsd:int)
http://linked.open...cep/pocetPrijemcu	1 (xsd:int)
http://linked.open...ocetSpoluPrijemcu	0 (xsd:int)
http://linked.open.../pocetVysledkuRIV	12 (xsd:int)
http://linked.open...enychVysledkuVRIV	12 (xsd:int)
http://linked.open...lneniVMinulemRoce	2012-02-16 (xsd:date)
http://linked.open.../prideleniPodpory	http://linked.opendata.cz/resource/domain/vavai/cep/prideleniPodpory/2062%2F2011-320
http://linked.open...iciPoslednihoRoku	2012
http://linked.open...atUdajeProjZameru	2013
http://linked.open.../vavai/cep/soutez	SMSM2010ME5
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	2012-12-31 (xsd:date)
http://linked.open.../cep/vedlejsiObor	BJ - Termodynamika
http://linked.open...ep/zahajeniReseni	2010-05-01 (xsd:date)
http://linked.open...jektu+dodavatelem	A combined QM/MM approach was applied for determination of energy characteristics of the Ru(ll)-complex cross-link formation with oligomeric models of ds-DNA. Calculations of dirhodium(ll,ll) complex with guanine were finished and estimated thermodynamic potentials and rate constants. We published a study where it was demonstrated that activation of Pt(IV) complexes has to occur through reductio (en) Byly opublikovány výpočty kombinovaného přístupu QM/MM adičního a hydratačního procesu Ru(ll) komplexů s oligomérními modely ds-DNK. Byly dokončeny výpočty interakcí dirhodiového komplexu guaninem a stanoveny termodynamicské parametry reakce a její aktivační bariery. Byla opublikována studie aktivace Pt(IV) komplexů, která ukázala že process nemůže probíhat nejprve přes hydratační krok s následn (cs)
http://linked.open...tniCyklusProjektu	ZBKU
is http://linked.open...vavai/riv/projekt of	Mechanism of the cis-[Pt(1R,2R-DACH)(H2O)(2)](2+) Intrastrand Binding to the Double-Stranded (pGpG)center dot(CpC) Dinucleotide in Aqueous Solution: A Computational DFT Study NMR spectroscopic detection of chirality and enantiopurity in referenced systems without formation of diastereomers Exploring a Reaction Mechanism for Acetato Ligand Replacement in Paddlewheel Tetrakisacetatodirhodium (II,II) Complex by Ammonia: Computational Density Functional Theory Study Binding of piano-stool Ru(II) complexes to DNA; QM/MM study Comparison of hydration reactions for %22piano-stool%22 RAPTA-B and [Ru(eta(6) - arene)(en)Cl](+) complexes: Density functional theory computational study Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study Reactions of cisplatin and glycine in solution with constant pH: a computational study Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study Computational study of short-range interactions in bacteriochlorophyll aggregates Exploring the potential energy surface for interaction of a trichloro(diethylenetriamine)gold(III) complex with strong nucleophiles Exploring the Potential Energy Surface for the Interaction of Sterically Hindered Trichloro(diethylenetriamine)gold(III) Complexes with Water Colorimetric detection of trace water in tetrahydrofuran using N,N '-substituted oxoporphyrinogens
is http://linked.open...vavai/cep/projekt of	http://linked.opendata.cz/resource/domain/vavai/cep/ucast/ME10149/2010/orjk%3A11320 http://linked.opendata.cz/resource/domain/vavai/cep/ucast/ME10149/2011/orjk%3A11320 http://linked.opendata.cz/resource/domain/vavai/cep/ucast/ME10149/2012/orjk%3A11320 http://linked.opendata.cz/resource/domain/vavai/cep/ucast/ME10149/2013/orjk%3A11320

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