P
Pavel Jungwirth
Researcher at Academy of Sciences of the Czech Republic
Publications - 346
Citations - 19119
Pavel Jungwirth is an academic researcher from Academy of Sciences of the Czech Republic. The author has contributed to research in topics: Aqueous solution & Molecular dynamics. The author has an hindex of 71, co-authored 338 publications receiving 16980 citations. Previous affiliations of Pavel Jungwirth include Lawrence Livermore National Laboratory & University of Southern California.
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Molecular dynamics simulations of freezing of water and salt solutions
Luboš Vrbka,Pavel Jungwirth +1 more
TL;DR: In this paper, extensive molecular dynamics simulations of freezing of neat water and aqueous sodium chloride solutions are reported, and the process of water freezing in contact with an ice patch is analyzed at a molecular level and a robust simulation protocol within the employed force field is established.
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Urea and guanidinium induced denaturation of a Trp-cage miniprotein.
Jan Heyda,Milan Kožíšek,Lucie Bednárová,Gary S. Thompson,Jan Konvalinka,Jiří Vondrášek,Pavel Jungwirth +6 more
TL;DR: Using a combination of experimental techniques and molecular dynamics simulations, an extensive study of denaturation of the Trp-cage miniprotein by urea and guanidinium points to simple, two-state unfolding process.
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Modeling photoionization of aqueous DNA and its components.
TL;DR: The key finding is that the aqueous medium is remarkably efficient in screening the interactions within DNA such that, unlike in the gas phase, ionization of a base, nucleoside, or nucleotide depends only very weakly on the particular DNA context.
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Oxidation half-reaction of aqueous nucleosides and nucleotides via photoelectron spectroscopy augmented by ab initio calculations.
Christi Schroeder,Eva Pluhařová,Robert Seidel,William Schroeder,Manfred Faubel,Petr Slavíček,Bernd Winter,Pavel Jungwirth,Stephen E. Bradforth +8 more
TL;DR: The experimental investigation of purine and pyrimidine nucleotides, nucleosides, pentose sugars, and inorganic phosphate demonstrates that photoelectron spectra of nucleotide arise as a spectral sum over their individual chemical components; that is, the electronic interactions between each component are effectively screened from one another by water.
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Quantum dynamics of large polyatomic systems using a classically based separable potential method
Pavel Jungwirth,R. Benny Gerber +1 more
TL;DR: In this article, a new method for approximate solution of the time-dependent vibrational Schrodinger equation, applicable to extended molecular systems, is presented, essentially an approximate timedependent quantization of classical dynamics, which is valid for short time scale processes only, but it is easily applicable to large realistic systems.