Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Emanuele Rossini"'
Autor:
Maja Klaus, Emanuele Rossini, Andreas Linden, Karthik S. Paithankar, Matthias Zeug, Zoya Ignatova, Henning Urlaub, Chaitan Khosla, Jürgen Köfinger, Gerhard Hummer, Martin Grininger
Publikováno v:
JACS Au, Vol 1, Iss 12, Pp 2162-2171 (2021)
Externí odkaz:
https://doaj.org/article/cc5a4084c1844ff7be0bc18a8b97db80
Publikováno v:
ACS Omega, Vol 3, Iss 2, Pp 1653-1662 (2018)
Externí odkaz:
https://doaj.org/article/4a60f9dc621d422c86990e8e83df187b
Publikováno v:
ACS Omega, Vol 3, Iss 2, Pp 1653-1662 (2018)
ACS Omega
ACS Omega
An empirical conversion method (ECM) that transforms pKa values of arbitrary organic compounds from one solvent to the other is introduced. We demonstrate the method’s usefulness and performance on pKa conversions involving water and organic solven
Autor:
Ernst-Walter Knapp, Emanuele Rossini
Publikováno v:
Coordination Chemistry Reviews. 345:16-30
We report state-of-the-art pKA computations of manganese model systems. The employed methods can be used to perform pKA computations on the oxygen evolving Mn4CaO5 cluster (OEC) in photosystem II (PSII). These computations are very useful for underst
Autor:
Artur Galstyan, Holger Dau, Petko Chernev, Ivelina Zaharieva, Ernst-Walter Knapp, Emanuele Rossini
Publikováno v:
The Journal of Physical Chemistry B. 120:10899-10922
Structural data of the oxygen-evolving complex (OEC) in photosystem II (PSII) determined by X-ray crystallography, quantum chemistry (QC), and extended X-ray absorption fine structure (EXAFS) analyses are presently inconsistent. Therefore, a detailed
Publikováno v:
Chemical communications (Cambridge, England). 54(82)
In the large enzyme complexes of natural biosynthetic pathways, molecules are assembled like in a factory. Carrier domains shuttle substrates and intermediates as covalently attached cargo within the enzyme complex between active sites. The physical
Publikováno v:
ChemMedChem
Bromodomains are α-helical bundles of approximately 110 residues that recognize acetylated lysine side chains mainly on histone tails. Bromodomains are known to play an important role in cancer and inflammation, and as such, significant efforts are
Publikováno v:
Journal of chemical theory and computation. 12(7)
We introduce a method that requires only moderate computational effort to compute pKa values of small molecules in different solvents with an average accuracy of better than 0.7 pH units. With a known pKa value in one solvent, the electrostatic trans
Autor:
Ernst-Walter Knapp, Emanuele Rossini
Publikováno v:
Journal of computational chemistry. 37(23)
Autor:
Emanuele, Rossini, Ernst-Walter, Knapp
Publikováno v:
Journal of computational chemistry. 37(12)
Protonation pattern strongly affects the properties of molecular systems. To determine protonation equilibria, proton solvation free energy, which is a central quantity in solution chemistry, needs to be known. In this study, proton affinities (PAs),