Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Paul Strodel"'
Autor:
Bob Eisenberg, Paolo Carloni, Jens Dreyer, Paul Strodel, Justin J. Finnerty, Emiliano Ippoliti
Publikováno v:
The Journal of Physical Chemistry B. 117:13534-13542
Using the X-ray structure of a recently discovered bacterial protein, the N-acetylneuraminic acid-inducible channel (NanC), we investigate computationally K(+) and Cl(-) ions' permeation. We identify ion permeation pathways that are likely to be popu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::622baff1137b03781520d2e1744445fd
https://doi.org/10.1021/jp4081838
https://doi.org/10.1021/jp4081838
Autor:
Marius Wanko, Paul Strodel, Michael Hoffmann, Emad Tajkhorshid, Klaus Schulten, Peter H. König, Thomas Frauenheim, Walter Thiel, Marcus Elstner
Publikováno v:
Journal of the American Chemical Society. 128:10808-10818
The mechanism of color tuning in the rhodopsin family of proteins has been studied by comparing the optical properties of the light-driven proton pump bacteriorhodopsin (bR) and the light detector sensory rhodopsin II (sRII). Despite a high structura
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b504b62112fbc3a2b704145f934fcb98
https://doi.org/10.1021/ja062082i
https://doi.org/10.1021/ja062082i
Autor:
Paul Strodel, Paul Tavan
Publikováno v:
The Journal of Chemical Physics. 117:4677-4683
In Paper I of this work we have sketched an improved MRCI algorithm and its coupling to the effective valence-shell Hamiltonian OM2. To check the quality of the resulting OM2/MRCI approach, it is applied here to the excited valence states of all-tran
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5a2a0a4b4bc0e45af2adfc62303c10d
https://doi.org/10.1063/1.1497678
https://doi.org/10.1063/1.1497678
Autor:
Paul Tavan, Paul Strodel
Publikováno v:
The Journal of Chemical Physics. 117:4667-4676
We present a revised multi-reference configuration interaction (MRCI) algorithm for balanced and efficient calculation of electronic excitations in molecules. The revision takes up an earlier method, which had been designed for flexible, state-specif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca3cc96eb561f2dd755d47293aca12c7
https://doi.org/10.1063/1.1497645
https://doi.org/10.1063/1.1497645
Publikováno v:
Chemical Physics Letters. 240:547-552
The Bronsted acid strength and related characteristics of bridging hydroxyl groups in [Al]-, [Ga]- and [Fe]-framework-substituted zeolites have been studied using a model cluster density functional approach based on a gradient-corrected exchange-corr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c7fb4c5a32316ad13a90140a3daeeaed
https://doi.org/10.1016/0009-2614(95)00583-p
https://doi.org/10.1016/0009-2614(95)00583-p
Autor:
Notker Rösch, Sergey Ph. Ruzankin, Paul Strodel, Norbert Schlensog, Helmut Knözinger, Konstantin M. Neyman
Publikováno v:
Catalysis Letters. 31:273-285
The interaction of N2 with Bronsted acid centers of H-ZSM-5 zeolite has been investigated employing Fourier transform infrared spectroscopy and cluster model calculations based on a gradient corrected density functional method. A comparison is made w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::647a3735ea75ddd0af0ddae605f3fb7d
https://doi.org/10.1007/bf00808840
https://doi.org/10.1007/bf00808840
Autor:
Paul Strodel, Prasad Phatak, Jan S. Frähmcke, Jeremy C. Smith, Ana-Nicoleta Bondar, Marius Wanko, Sándor Suhai, Michael Hoffmann, Marcus Elstner
Bacteriorhodopsin is a proton-pumping membrane protein found in the plasma membrane of the archaeon Halobacterium salinarium. Light-induced isomerization of the retinal chromophore from alltrans to 13-cis leads to a sequence of five conformation-coup
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a58bf8d6a0a28b284de86f41fb8a5e03
https://publica.fraunhofer.de/handle/publica/218739
https://publica.fraunhofer.de/handle/publica/218739
