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| Description
| - Tento projekt slučuje teoretické metody výpočetní chemie s metodami experimentální molekulové spektroskopie, které budou aplikovány pro řešení strukturních a dynamických parametrů solvatovaných biologicky významných molekul, komplexů kovů a kovových kationtů s fragmenty nukleových kyselin a krátkých modelových peptidů. Parametry molekulové spektroskopie NMR, VCD a Raman budou konfrontovány s experimentem, cíle projektu jsou následující: a) detekce strukturních motivů na základě změny spektroskopických parametrů, b) výpočty závislosti vybraných spektroskopických parametrů na lokální struktuře, c) kritické zhodnocení aplikovatelnosti těchto %22spektroskopických sond%22, d) studium specificity kovů v daném vazebném motivu a jejich vliv na vlastnosti studovaných komplexů. (en)
- This project integrates calculation methods of quantum chemistry with experimental methods of molecular spectroscopy for solving the structural descriptors and dynamic features that characterise nature of solvated biologically important molecules. Main focus will be paid to the complexes of metals and metal cations with fragments of nucleic acids and short model peptides. The research will be focused on structural behaviour of molecular spectroscopy parameters, NMR, VCD and Raman that will be confronted with experiment with the following goals: a) detected structural motifs of metal complexes via change of spectroscopy parameters, b) to gain insight into the correspondence of spectroscopy parameters and local molecular structure, c) study relevance and applicability of investigated %22spectroscopy probes%22, d) study impact of metal specificity, effect of hydration/solvation on local properties of studied complexes.
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| Title
| - Struktura a dynamika v komplexech solvatovaných biomolekul (en)
- Structure and dynamics in complexes of solvated biomolecules
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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
| - RNA; DNA; solvation; ion; metal; NMR; VCD; Raman; spektroskopie (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...ep/zahajeniReseni
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| http://linked.open...jektu+dodavatelem
| - NMR parameters determining structure of nucleic acid backbone depends on pH and metal ion coordination. Modeling hyper conjugation in the backbone requires the dynamic el. correlation. Mechanism of reactions in the ruthenium complexes was elucidated. (en)
- Bylo prokázáno, ze NMR parametry určující strukturu páteře nukleových kyselin závisí na pH a koordinaci kovových iontů. Popis hyperkonjugace páteře vyžaduje dynamickou elektronovou korelaci. Výpočty rutheniových komplexů poskytly mechanismus substitučních (cs)
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| http://linked.open...tniCyklusProjektu
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| http://linked.open.../cep/klicoveSlovo
| - RNA
- DNA
- NMR
- Raman
- VCD
- ion
- metal
- solvation
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| is http://linked.open...vavai/riv/projekt
of | - DNA conformations and their sequence preferences
- Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids
- 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
- Dependence ofthe L-alanyl-L-alanine conformation on molecular charge determined from ab initio computations and NMR spectra
- Dynamics and magnetic resonance properties of Sc3C2@C80 and its monoanion
- Theoretical study of the effective chemical shielding anisotropy (CSA) in peptide backbone, rating the impact of CSAs on the cross-correlated relaxations in L-alanyl-L-alanine
- Infrared absorption detection of metal ion-deoxyguanosine monophosphate binding: Experimental and theoretical study
- Characteristic spin - orbit induced 1H(CH2) chemical shifts upon deprotonation of group 9 polyamine aqua and alcohol complexes
- Theoretical Modeling of Magnesium Ion Imprints in the Raman Scattering of Water
- Probing the flexibility of internal rotation in silylated phenols with the NMR scalar spin-spin coupling constants
- Interactions of the %22piano-stool%22 [ruthenium(II)(éta6-arene)(en)Cl]+ complexes with water and nucleobases; ab initio and DFT study
- Structural Interpretation of J Coupling Constants in Guanosine and Deoxyguanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation, and Base Paging
- Classification and energetics of the base-phosphate interactions in RNA
- Revisiting the planarity of nucleic acid bases: Pyramidilization at glycosidic nitrogen in purine bases is modulated by orientation of glycosidic torsion
- Theoretical Study on the Factors Controlling the Stability of the Borate Complexes of Ribose, Arabinose, Lyxose, and Xylose
- Trans Hoogsteen/Sugar Edge Base Pairing in RNA. Structures, Energies, and Stabilities from Quantum Chemical Calculations
- Cisplatin Interaction with Cysteine and Methionine in Aqueous Solution: Computational DFT/PCM Study
- Effect of local sugar and base geometry on 13C and 15N magnetic shielding anisotropy in DNA nucleosides
- Structure and dynamics of the ApA, ApC, CpA and CpC RNA dinucleoside monophosphates resolved with NMR scalar spin-spin couplings
- Charge transport in DNA oligonucleotides with various base-pairing patterns
- Leading RNA tertiary interactions: Structures, energies, and water insertion of a-minor and P-interactions. A quantum chemical view
- Reference Quantum Chemical Calculations on RNA Base Pairs Directly Involving the 2 '-OH Group of Ribose
- The genomic HDV ribozyme utilizes a previously unnoticed U-turn motif to accomplish fast site-specific catalysis
- Molecular dynamics simulations and their application to four-stranded DNA
- Calculating the Response of NMR Shielding Tensor .sigma.(31P) and 2J(31P,13C) Coupling Constants in Nucleic Acid Phosphate to Coordination of the Mg2+Cation
- A spectroscopic method to estimate the binding potency of amphiphile assemblies
- Applications of the Cartesian Coordinate Tensor Transfer Technique in the Simulations of Vibrational Circular Dichroism Spectra of Oligonucleotides
- Theoretical study of the scalar coupling constants across the noncovalent contacts in RNA base pairs: The cis- and trans-Watson-Crick/sugar edge base pair family
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| is http://linked.open...vavai/cep/projekt
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