Výsledky vyhledávání - "Lucie Zendlova"

Effect of Spin−Orbit Coupling on Reduction Potentials of Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes

Autor: Martin Srnec, Lubomír Rulíšek, Miroslav Fojta, Mojmír Kývala, Lucie Zendlova, Luděk Havran, Jakub Chalupský, Michal Hocek

Publikováno v: Journal of the American Chemical Society. 130:10947-10954

Reduction potentials of several M(2+/3+) (M = Ru, Os) octahedral complexes, namely, [M(H2O)6](2+/3+), [MCl6](4-/3-), [M(NH3)6](2+/3+), [M(en)3](2+/3+) [M(bipy)3](2+/3+), and [M(CN)6](4-/3-), were calculated using the CASSCF/CASPT2/CASSI and MRCI meth

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e39d84462a2139adcb0730a5cbf01447
https://doi.org/10.1021/ja800616s

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Purines Bearing Phenanthroline or Bipyridine Ligands and Their Ru II Complexes in Position 8 as Model Compounds for Electrochemical DNA Labeling – Synthesis, Crystal Structure, Electrochemistry, Quantum Chemical Calculations, Cytostatic and Antiviral Activity

Autor: Michal Hocek, Lubomír Rulíšek, Radek Pohl, Lucie Zendlova, I-hung Shih, Pavel Hobza, Richard L. Mackman, Eric Mabery, Luděk Havran, Milan Vrabel, Blanka Klepetářová, Miroslav Fojta, Ivan Votruba

Publikováno v: European Journal of Inorganic Chemistry. 2007:1752-1769

A series of ethynyl- or (4-boronophenyl)bipyridines and-phenanthrolines were prepared as versatile building blocks for attachment of bidentate N-ligands to other molecules via cross-coupling reactions. Their complexation with Ru(bpy)2Cl2 gave the cor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2e48f98dc86b8c97fedcd7c1676dcf6b
https://doi.org/10.1002/ejic.200700030

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Stability of Nucleic Acid Base Pairs in Organic Solvents: Molecular Dynamics, Molecular Dynamics/Quenching, and Correlated Ab Initio Study

Autor: Lucie Zendlova, Pavel Hobza, Martin Kabeláč

Publikováno v: The Journal of Physical Chemistry B. 111:2591-2609

The dynamic structure and potential energy surface of adenine...thymine and guanine...cytosine base pairs and their methylated analogues interacting with a small number (from 1 to 16 molecules) of organic solvents (methanol, dimethylsulfoxide, and ch

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99a52bc36f9cf718e0d942b2e136b7d3
https://doi.org/10.1021/jp065418j

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Potential Energy Surfaces of an Adenine−Thymine Base Pair and Its Methylated Analogue in the Presence of One and Two Water Molecules: Molecular Mechanics and Correlated Ab Initio Study

Autor: Lucie Zendlova, Pavel Hobza, Martin Kabeláč, David Reha

Publikováno v: The Journal of Physical Chemistry B. 109:12206-12213

Potential energy surfaces of monohydrated and dihydrated adenine-thymine and 9-methyladenine-1-methylthymine base pairs were examined by the molecular dynamics/quenching technique using the Cornell et al. force field (J. Am. Chem. Soc. 1995, 117, 517

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9355f522629559f2fa60fe88749a4a2d
https://doi.org/10.1021/jp045970d

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Theoretical study of the stability of the DNA duplexes modified by a series of hydrophobic base analogues

Autor: Lucie Zendlova, Pavel Hobza, Michal Hocek, David Reha

Publikováno v: Chemistry (Weinheim an der Bergstrasse, Germany). 15(31)

The geometries of a 13 mer of a DNA double helix (5'-GCGTA-CACATGCG-3') were determined by molecular dynamics simulations using a Cornell et al. empirical force field. The bases in the central base pair (shown in bold) were replaced (one or both) by

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6255669d6a3f37c31bbf65a54228d94
https://pubmed.ncbi.nlm.nih.gov/19569131

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Potential energy surfaces of the microhydrated guanine...cytosine base pair and its methylated analogue

Autor: Martin Kabeláč, Lucie Zendlova, Pavel Hobza

Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry. 7(2)

A complete scan of the potential and free-energy surfaces of monohydrated and dihydrated guanine···cytosine and 9-methyl-guanine···1-methylcytosine base pairs was realized by the molecular dynamics/quenching technique using the force field of C

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3fef0e3075d794a9a20e88b19a58c375
https://pubmed.ncbi.nlm.nih.gov/16463334

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