Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Veronika Jurásková"'
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-11 (2024)
Abstract Solvent effects influence all stages of the chemical processes, modulating the stability of intermediates and transition states, as well as altering reaction rates and product ratios. However, accurately modelling these effects remains chall
Externí odkaz:
https://doaj.org/article/b7812d246d274ba896b3a0a6b37e0c5e
Autor:
Kevin, Rossi, Veronika, Jurásková, Raphael, Wischert, Laurent, Garel, Clémence, Corminbœuf, Michele, Ceriotti
Publikováno v:
Journal of chemical theory and computation. 16(8)
We present a generally applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in an explicit solvent using H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::d5c22c1b0c6bd963f52fa2796c29809c
https://pubmed.ncbi.nlm.nih.gov/32567854
https://pubmed.ncbi.nlm.nih.gov/32567854
Autor:
Michele Ceriotti, Raphael Wischert, Clémence Corminbœuf, Kevin Rossi, Laurent Garel, Veronika Jurásková
We present a generally-applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in explicit solvent using H$_2$O$_2$ and CH$_3$SO$_3$H in phenol as an example. In order to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5059e03065db1c693c8efc9aa88c7af
Publikováno v:
Journal of Chemical Theory and Computation. 15:665-679
Phosphorylation of serine, threonine, and tyrosine is one of the most frequently occurring and crucial post-translational modifications of proteins often associated with important structural and functional changes. We investigated the direct effect o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0cfd4f2a21e5acf668a15c4edda8c8bd
https://doi.org/10.1021/acs.jctc.8b00715
https://doi.org/10.1021/acs.jctc.8b00715
Publikováno v:
Journal of Computational Chemistry. 38:427-437
An efficient approach for quantitative modeling of liquid phase photoelectron spectra, reorganization energies, and redox potentials with DFT-based molecular dynamics simulations is presented. The method is based on a large scale cluster-continuum ap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e8ea12762fefb4e349d09d523a01bf6d
https://doi.org/10.1002/jcc.24696
https://doi.org/10.1002/jcc.24696