Zobrazeno 1 - 10
of 24
pro vyhledávání: '"Markéta Munzarová"'
Publikováno v:
Molecules, Vol 26, Iss 9, p 2501 (2021)
The experimentally motivated question of the acetylene bromoboration mechanism was addressed in order to suggest possible radical isomerization pathways for the syn-adduct. Addition–elimination mechanisms starting with a bromine radical attack at t
Externí odkaz:
https://doaj.org/article/d2801bd0a7074fe6aac5caff910ee3ea
Publikováno v:
The Journal of Organic Chemistry. 85:6992-7000
The mechanism of acetylene bromoboration in neat boron tribromide was studied carefully by means of experiment and theory. Besides the syn-addition mechanism through a four-center transition state,...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::766344ed2e4fcbd66cada2f20af4bbf9
https://doi.org/10.1021/acs.joc.0c00341
https://doi.org/10.1021/acs.joc.0c00341
Autor:
Jan Vícha, Séverine Jansen, Lukáš Žídek, Martin Babinský, Gabriel Demo, Markéta Munzarová, Blanka Pekárová, Olga Otrusinová
Publikováno v:
Proteins: Structure, Function, and Bioinformatics. 84:686-699
Sequence dependence of 13C and 15N chemical shifts in the receiver domain of CKI1 protein from Arabidopsis thaliana, CKI1RD, and its complexed form, CKI1RD.Mg2+, was studied by means of MD/DFT calculations. MD simulations of a 20–ns production run
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8947d276cdaf69307afd5c4bfa95b42f
https://doi.org/10.1002/prot.25019
https://doi.org/10.1002/prot.25019
Publikováno v:
Journal of Chemical Theory and Computation
Relativistic effects play an essential role in understanding the nuclear magnetic resonance (NMR) chemical shifts in heavy-atom compounds. Particularly interesting from the chemical point of view are the relativistic effects due to heavy atom (HA) on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9434e07e170e1a6044e2375c363b3e0
https://doi.org/10.1021/ct400726y
https://doi.org/10.1021/ct400726y
Autor:
Jan Novotný, Vladimír Sklenář, Juha Vaara, Jana Pavlíková Přecechtělová, Markéta Munzarová, Martin Dračínský
Publikováno v:
Journal of Chemical Theory and Computation
This work addresses the question of the ability of the molecular dynamics-density functional theory (MD/DFT) approach to reproduce sequence trend in (31)P chemical shifts (δP) in the backbone of nucleic acids. δP for [d(CGCGAATTCGCG)]2, a canonical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b101b5572d12fd3f8ce17868787e1d97
Publikováno v:
The Journal of Physical Chemistry B. 112:3470-3478
31P chemical shift anisotropy (CSA) tensors have been calculated for a set of selected DNA and RNA backbone conformations using density functional theory. The set includes canonical A-RNA, A-DNA, BI-DNA, BII-DNA, ZI-DNA, and ZII-DNA as well as four A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82135f9b5c4073db34b0d4eb41dc68fe
https://doi.org/10.1021/jp076073n
https://doi.org/10.1021/jp076073n
Publikováno v:
The Journal of Physical Chemistry B. 111:2658-2667
Density functional theory (DFT) has been applied to study the conformational dependence of 31P chemical shift tensors in B-DNA. The gg and gt conformations of backbone phosphate groups representing BI- and BII-DNA have been examined. Calculations hav
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd94cfd7679b28dfea634ea1de74de64
https://doi.org/10.1021/jp0668652
https://doi.org/10.1021/jp0668652
Publikováno v:
Journal of chemical theory and computation. 7(12)
Recently implemented hybrid density functional methods of calculating nuclear magnetic shielding using the two-component zeroth-order regular approximation approach (J. Phys. Chem. A2009, 113, 11495) have been employed for a series of compounds conta
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b2d7dd31efcad2373f851a334233d0e5
https://pubmed.ncbi.nlm.nih.gov/26598337
https://pubmed.ncbi.nlm.nih.gov/26598337
Publikováno v:
Journal of Chemical Theory and Computation
The significant role of relativistic effects in altering the NMR chemical shifts of light nuclei in heavy-element compounds has been recognized for a long time; however, full understanding of this phenomenon in relation to the electronic structure ha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fcbcd49180c3d45112bfc0c5ce6d3ba0
Autor:
Lincoln G. Scott, Markéta Munzarová, Vladimir Sklenar, Wolfgang Bermel, James R. Williamson, Mirko Hennig
Publikováno v:
Journal of the American Chemical Society. 128:5851-5858
Long range scalar 5J(H1',F) couplings were observed in 5-fluoropyrimidine substituted RNA. We developed a novel S3E-19F-alfa/beta-edited NOESY experiment for quantitation of these long range scalar 5J(H1',F), where the J-couplings can be extracted fr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd2a1e82b7691d9536519e6a158083eb
https://doi.org/10.1021/ja060165t
https://doi.org/10.1021/ja060165t