Local Hydration Control and Functional Implications Through S-Nitrosylation of Proteins: Kirsten Rat Sarcoma Virus (K-RAS) and Hemoglobin (Hb)

Autor: Haydar Taylan Turan, Markus Meuwly

Publikováno v: The Journal of Physical Chemistry B. 127:1526-1539

S-nitrosylation, the covalent addition of NO to the thiol side chain of cysteine, is an important post-transitional modification (PTM) that can affect the function of proteins. As such, PTMs extend and diversify protein functions and thus characteriz

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e213aac3cb35134e1b102268d47dd1b8
https://doi.org/10.1021/acs.jpcb.2c07371

Interaction at a Distance: Xenon Migration in Mb

Autor: Haydar Taylan Turan, Eric Boittier, Markus Meuwly

The transport of ligands, such as NO or O$_2$, through internal cavities is essential for the function of globular proteins, including hemoglobin, myoglobin (Mb), neuroglobin, truncated hemoglobins, or cytoglobin. For Mb, several internal cavities (X

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8fb8a3ef168296dcafe0329368a9458

Computational Study of Photo-oxidative Degradation Mechanisms of Boron-Containing Oligothiophenes

Autor: Haydar Taylan Turan, Oğuzhan Kucur, Antonio Monari, Viktorya Aviyente

Publikováno v: Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2020, 124 (7), pp.1390-1398. ⟨10.1021/acs.jpca.9b07858⟩

We have modeled possible photo-oxidative degradation pathways for a set of boron-containing oligothiophenes, which have potential use in organic electronic devices. Photogenerated reactive oxygen species such as hydroxyl radical, hydroperoxyl radical

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::193807ea4203e18bb79d8eb5a943f012
https://doi.org/10.1021/acs.jpca.9b07858

Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study

Autor: Birce Kahraman, Oğuzhan Kucur, Seyhan Salman, Haydar Taylan Turan, Viktorya Aviyente

Publikováno v: Physical Chemistry Chemical Physics. 20:3581-3591

80 different push-pull type organic chromophores which possess Donor-Acceptor (D-A) and Donor-Thiophene-Acceptor-Thiophene (D-T-A-T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5683850e9a29733eb5386a6bc95715c5
https://doi.org/10.1039/c7cp08176f

Assessing One- and Two-Photon Optical Properties of Boron Containing Arenes

Autor: Antonio Monari, Yiğitcan Eken, Mariachiara Pastore, Viktorya Aviyente, Marco Marazzi, Haydar Taylan Turan

Publikováno v: Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (32), pp.17916-17926. ⟨10.1021/acs.jpcc.6b05493⟩

Linear and nonlinear optical properties of a series of bis(E-dimesitylborylethenyl)-substituted arenes have been modeled by high-level computational protocols. The former compounds show a remarkable interest as infrared two-photon absorbers and hence

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09ee5f6e71b1c4b2e2075b72677b79f3
https://doi.org/10.1021/acs.jpcc.6b05493