Výsledky vyhledávání - "Veronika, Jurásková"

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH

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

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Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CH$_3$SO$_3$H and H$_2$O$_2$ in phenol

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

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AMBER and CHARMM Force Fields Inconsistently Portray the Microscopic Details of Phosphorylation

Autor: Jiří Vymětal, Veronika Jurásková, Jiří Vondrášek

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

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Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions

Autor: Martina Rubešová, Petr Slavíček, Veronika Jurásková

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

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