Zobrazeno 1 - 10
of 68
pro vyhledávání: '"Tomáš Kubař"'
Autor:
Tomáš Kubart
Publikováno v:
Acta Universitatis Carolinae: Philosophica et Historica, Vol 2021, Iss 1, Pp 231-249 (2023)
A group of “Viennese Actionists” was formed in Austria around 1961, ceasing to be active in 1970. One decade of their collaboration comprised creation of a series of multimedia artistic works, often in the form of provocative actions using the so
Externí odkaz:
https://doaj.org/article/82fc26f4a7bb4efe8bbbda896e948083
Publikováno v:
Communications Chemistry, Vol 7, Iss 1, Pp 1-13 (2024)
Abstract Histidine kinases (HK) are one of the main prokaryotic signaling systems. Two structurally conserved catalytic domains inside the HK enable autokinase, phosphotransfer, and phosphatase activities. Here, we focus on a detailed mechanistic und
Externí odkaz:
https://doaj.org/article/0f8ce7285bc84937b7580e205689a34d
Autor:
Catalin Vitelaru, Anca Constantina Parau, Lidia Ruxandra Constantin, Adrian Emil Kiss, Alina Vladescu, Arcadie Sobetkii, Tomas Kubart
Publikováno v:
Materials, Vol 13, Iss 5, p 1038 (2020)
In this work, we investigate the use of high power impulse magnetron sputtering (HiPIMS) for the deposition of micrometer thick diamond like carbon (DLC) coatings on Si and steel substrates. The adhesion on both types of substrates is ensured with a
Externí odkaz:
https://doaj.org/article/be2764e4c7664d9587bcefd34ce4a205
Publikováno v:
PLoS ONE, Vol 10, Iss 8, p e0135399 (2015)
Photochromic ligands (PCLs), defined as photoswitchable molecules that are able to endow native receptors with a sensitivity towards light, have become a promising photopharmacological tool for various applications in biology. In general, PCLs consis
Externí odkaz:
https://doaj.org/article/d0249d15ab0845d7aaf69e47d2b3ae40
Publikováno v:
The Journal of Chemical Physics, 158 (12), 124107
Coupled-perturbed equations for degenerate orbitals were implemented for third order density-functional tight binding, which allowed the use of Mulliken charges as reaction coordinates. The method was applied to proton-coupled electron transfer (PCET
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae7a07984fad3d7842938aa0704bf550
https://doi.org/10.1063/5.0137122
https://doi.org/10.1063/5.0137122
Autor:
Tomáš Kubař, Beatrix M. Bold, Sayan Maity, Ulrich Kleinekathöfer, Jigneshkumar Dahyabhai Prajapati, Marcus Elstner, Monja Sokolov
Publikováno v:
The Journal of Physical Chemistry Letters. 11:8660-8667
Because of the size of light-harvesting complexes and the involvement of electronic degrees of freedom, computationally these systems need to be treated with a combined quantum-classical description. To this end, Born-Oppenheimer molecular dynamics s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee69025c4c998105c11b5912350dd0ee
https://doi.org/10.1021/acs.jpclett.0c02526
https://doi.org/10.1021/acs.jpclett.0c02526
Publikováno v:
Journal of Chemical Theory and Computation. 16:2071-2084
In the present study, several mixed quantum-classical (MQC) methods are applied to on-the-fly nonadiabatic molecular dynamics simulations of hole transport in molecular organic semiconductors (OSCs). The tested MQC methods contain the mean-field Ehre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::396d3c075035d2d4bcd655d6bd5507b3
https://doi.org/10.1021/acs.jctc.9b01271
https://doi.org/10.1021/acs.jctc.9b01271
Autor:
Claudia L. Gómez-Flores, Denis Maag, Mayukh Kansari, Van-Quan Vuong, Stephan Irle, Frauke Gräter, Tomáš Kubař, Marcus Elstner
Publikováno v:
Journal of chemical theory and computation. 18(2)
Semiempirical methods like density functional tight-binding (DFTB) allow extensive phase space sampling, making it possible to generate free energy surfaces of complex reactions in condensed-phase environments. Such a high efficiency often comes at t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3cdc946ce9a9b5dbeea4041ae2185c6c
https://pubmed.ncbi.nlm.nih.gov/34978438
https://pubmed.ncbi.nlm.nih.gov/34978438
Publikováno v:
The Journal of Chemical Physics, 157 (15), Art.-Nr.: 154104
Glutaredoxins are small enzymes that catalyze the oxidation and reduction of protein disulfide bonds by the thiol–disulfide exchange mechanism. They have either one or two cysteines in their active site, resulting in different catalytic reaction cy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::878ecc5c8f24cce16115419198be5d45
https://publikationen.bibliothek.kit.edu/1000152325
https://publikationen.bibliothek.kit.edu/1000152325
Publikováno v:
Physical chemistry, chemical physics, 24 (4), 2441–2453
Fluorophores linked to the glucose/galactose-binding protein (GGBP) are a promising class of glucose sensors with potential application in medical devices for diabetes patients. Several different fluorophores at different positions in the protein wer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2148f3aa8d096686770bef6c03f517e0