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| Description
| - Mathematical modeling of the structure of macromolecular systems is successfully used on one hand in the prediction of properties and behavior of compounds difficult to prepare and requiring long-time planning, on the other in analysis of compounds already obtained. Methods of computer study of macromolecular systems pose extreme demands on computing rates and size of operational memory. The object of the project is application of the methods of quantum chemical molecular modeling and structure analysis by the methods of molecular mechanics and molecular dynamics on macromolecular systems, mainly their extension from simple models to systems applicable in practice. Extended possibilities will be used for effective development and designing of biologically active macromolecules in the field of targeted drug delivery, gene therapy and tissue replacements, biomimetic polymers able to perform work, nanostructurally organized hybrid polymer networks and molecular optoelectronic elements. (en)
- Matematické modelování struktur makromolekulárních systémů je úspěšně využíváno jednak k předpovědi vlastností a chování látek, jejichž příprava je obtížná a vyžaduje dlouhodobé plánování, jednak k analýze získaných látek již získaných. Metody počítačového studia makromolekulárních systémů kladou extrémní nároky na výpočetní rychlost a velikost operační paměti. Předmětem projektu je aplikace metod molekulárního modelování a analýzy struktur metodami kvantově chemických výpočtů, molekulární mechaniky a molekulární dynamiky na makromolekulární systémy, a to zejména jejich rozšíření z jednoduchých modelů na systémy reálně aplikovatelné v praxi. Rozšířené možnosti budou využity pro efektivní vývoj a navrhování biologicky aktivních makromolekul v oblasti cíleného transportu léčiv, genové terapie a tkáňových náhrad, biomimetických polymerů schopných konat mechanickou práci, nanostrukturně organizovaných hybridních polymerních sítí a molekulárních optoelektronických prvků.
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| Title
| - Computer modelling of chmical structures for the design of macromolecular systems with new biological, mechanical and electronic properties (en)
- Počítačové modelování chemických struktur pro vývoj makromolekulárních systémů s novými biologickými, mechanickými a elektronickými vlastnostmi
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| skos:notation
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| http://linked.open...avai/cep/aktivita
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| http://linked.open...kovaStatniPodpora
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| http://linked.open...ep/celkoveNaklady
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| http://linked.open...datumDodatniDoRIV
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| http://linked.open...i/cep/druhSouteze
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| http://linked.open...ep/duvernostUdaju
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| http://linked.open.../cep/fazeProjektu
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| http://linked.open...ai/cep/hlavniObor
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| http://linked.open...hodnoceniProjektu
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| http://linked.open...vai/cep/kategorie
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| http://linked.open.../cep/klicovaSlova
| - computer modeling; simulation of macromolecular systems; quantum chemical calculations; molecular mechanics; molecular dynamics; grug delivery; tissue replacement; optoelectronic elements; nanostructure polymer networks (en)
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| http://linked.open...ep/partnetrHlavni
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| http://linked.open...inujicichPrijemcu
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| http://linked.open...cep/pocetPrijemcu
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| http://linked.open...ocetSpoluPrijemcu
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| http://linked.open.../pocetVysledkuRIV
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| http://linked.open...enychVysledkuVRIV
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| http://linked.open...lneniVMinulemRoce
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| http://linked.open.../prideleniPodpory
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| http://linked.open...iciPoslednihoRoku
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| http://linked.open...atUdajeProjZameru
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| http://linked.open.../vavai/cep/soutez
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| http://linked.open...usZobrazovaneFaze
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| http://linked.open...ai/cep/typPojektu
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| http://linked.open...ep/ukonceniReseni
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| http://linked.open.../cep/vedlejsiObor
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| http://linked.open...ep/zahajeniReseni
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| http://linked.open...jektu+dodavatelem
| - Teoretickými a spektroskopickými, rozptylovými a difrakčními metodami byly objasněny interakce v systémech možných polymerních léčiv, polymerních strojů, některých enzymů a jejich komplexů a fotosenzitivních polovodičů a navrženy nové možnosti. (cs)
- By theoretical and spectroscopic, scattering and diffraction methods, interactions in the systems of future polymer drugs, polymer engines, enzymes and their complexes and photosensitive semiconductors were clarified. Alternatives are suggested. (en)
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| http://linked.open...tniCyklusProjektu
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| http://linked.open.../cep/klicoveSlovo
| - computer modeling
- molecular dynamics
- grug delivery
- molecular mechanics
- optoelectronic elements
- quantum chemical calculations
- simulation of macromolecular systems
- tissue replacement
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| is http://linked.open...vavai/riv/projekt
of | - Protonation of electroneutral p-tert-butylcalix[4]arenetetraacetic acid
- Experimental evidences for unusual protonation of tetraethyl p-tert-butylcalix[4]arene tetraacetate and the most probable structure of the resulting complex
- Protonation of tetrapropoxy-4-tert-butylcalix[4]arene: NMR study of interaction and probable structures of the product
- Protonation of 25,27-bis(1-octyloxy)calix[4]arene-crown-6 in the 1,3-alternate conformation
- Theoretical and experimental study of the complexation of valinomycin with ammonium cation
- DFT calculated structure of protonated tetraphenyl p-tert-butylcalix[4]arene tetraketone
- Solvent extraction of univalent cations into nitrobenzene using sodium dicarbollylcobaltate and tetraphenyl p-tert-butylcalix[4]arene tetraketone
- Modeling of hole transport in poly[2-methoxy-5-(2´-ethylhexyloxy)-p-phenylene vinylene] doped with polar additives
- The structure of the small laccase from Streptomyces coelicolor reveals a link between laccases and nitrite reductases
- ATR FTIR investigation of interactions and temperature transitions of poly(ethylene oxide), poly(propylene oxide) and ethylene oxide-propylene oxide-ethylene oxide tri-block copolymers in water media
- The role of water in structural changes of poly(N-isopropylacrylamide) and poly(N-isopropylmethacrylamide) studied by FTIR, Raman spectroscopy and quantum chemical calculations
- Stimuli-responsive nanoparticles based on interaction of metallacarborane with poly(ethylene oxide)
- Experimental evidence, stability, and the most probable structure of protonated p-tert-butylcalix[4]arenetetrakis (N,N-dimethylacetamide)
- Experimental and DFT study on the complexation of Zn2+ with valinomycin
- A combined extraction and DFT study on the complexation of K+ with valinomycin
- Application of capillary affinity electrophoresis and density functional theory to the investigation of benzo-18-crown-6-ether complex with ammonium cation
- Extraction and DFT study on the complexation of H3O+ with hexaethyl p-tert-butylcalix[6]arene hexaacetate
- ACE applied to the quantitative characterization of benzo-18-crown-6-ether binding with alkali metal ions in a methanol-water solvent system
- Affinity capillary electrophoretic study of K+/Na+ selectivity of hexaarylbenzene-based polyaromatic receptor
- A combined experimental and theoretical study on the complexation of the ammonium cation with valinomycin
- A MP2 study of low energy structures of the fluorobenzene dimer
- NMR and theoretical study of the cooperative interaction of hydrated proton with dibenzo-24-crown-8
- Interaction of hydronium ion with dibenzo-18-crown-6: NMR, IR, and theoretical study
- Capillary electrophoretic and computational study of the complexation of valinomycin with rubidium cation
- Application of capillary affinity electrophoresis and density functional theory to the investigation of valinomycin-lithium complex
- Capillary affinity electrophoresis and ab initio calculation studies of valinomycin complexation with Na+ ion
- Contribution to protonated tetraethyl p-tert-butyl[4]arenetetraacetate:stability and DFT calculated structure
- A combined experimental and theoretical study on the complexation of Li+ with valinomycin
- Extraction and ab initio calculation studies on the complexation of Ca2+ with valinomycin
- Affinity capillary electrophoresis and quantum mechanical calculations applied to the investigation of hexaarylbenzene-based receptor binding with lithium ion
- Affinity capillary electrophoresis and density functional theory employed for the characterization of hexaarylbenzene-based receptor complexation with alkali metal ions
- Affinity capillary electrophoresis and density functional theory applied to binding constant determination and structure elucidation of hexaarylbenzene-based receptor complex with ammonium cation
- Influence of dipolar species on charge transport in poly[2-methoxy-5-(2 '-ethylhexyloxy)-p-phenylene vinylene]
- NMR evidence of a valinomycin-proton complex
- Ab initio calculations on low-energy structures of perindopril erbumine
- Theoretical conformational analysis of perindopril erbumine
- 4-Acetamido-3,3,5,5-[2H4]-2,2,6,6-tetra([2H3]methyl)piperidin-1-yloxyl 0.33-hydrate
- The 3,3,5,5[2H4]-4-methacrylamido-2,2,6,6-tetra([2H3]methyl)piperidin-1-yloxyl radical
- Valinomycin–proton interaction in low-polarity media
- SANS study of comicellization of diblock copolymers in a selective solvent
- Base pairing motifs involving 1,8-naphthyridine: an ab initio study
- Combined experimental and theoretical study on the complexation of H3O+ with hexaethyl calix[6]arene hexaacetate
- Poly[(diphenylsilanediyl)ethynediyl]: structure and optical and electroluminescent properties
- Cooperative hydrogen bonds of macromolecules. 3. A model study of the proximity effect
- Contribution to the protonation of calix[4]arene: DFT calculated structure of protonated p-tert-butylcalix[4]arenetetrakis(N,N-diethylacetamide)
- Protonated tetramethyl p-tert-butylcalix[4]arene tetraketone: NMR evidence and probable structures
- A proton complex of p-tert-butylcalix [4]arene-tetrakis(N,N-dimethylthioacetamide): NMR evidence and probable structure
- Extraction and DFT study on the complexation of H3O+ with hexaethyl p-tert-butylcalix[6]arene hexaacetate
- Stability and DFT calculated structure of protonated tetraethyl p-tert-butyltetrathiacalix[4]arene tetraacetate in the cone conformation
- Photochromic properties of spiropyran in polymeric .pi.-conjugated matrices
- The Multiconfigurational-reference Internally Contracted Configuration Interaction/Complete Basis Set Study of the Excited States of the Trifluoride Anion F3-
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| is http://linked.open...vavai/cep/projekt
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