Pavel Jungwirth (P Jungwirth)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 67

Top Topics

Aqueous Solution

Density Functional Theory

Molecular Dynamics

Top Venues

The journal of physical chemistry. B

The journal of physical chemistry letters

Journal of the American Chemical Society

Physical chemistry chemical physics : PCCP

This page only lists publications with an associated author ORCID identifier.

Publications

Tatiana Nemirovich, Brandon Young, Krystof Brezina, Philip E Mason, Robert Seidel, Dominik M Stemer, Bernd Winter, Pavel Jungwirth, Stephen E Bradforth, Hanns Christian Schewe
Stability and Reactivity of Aromatic Radical Anions in Solution with Relevance to Birch Reduction. Journal of the American Chemical Society 146 (12) (2024)
Federica Scollo, Carmelo Tempra, Hüseyin Evci, Miguel Riopedre-Fernandez, Agnieszka Olżyńska, Matti Javanainen, Arunima Uday, Marek Cebecauer, Lukasz Cwiklik, Hector Martinez-Seara, Pavel Jungwirth, Piotr Jurkiewicz, Martin Hof
Can calmodulin bind to lipids of the cytosolic leaflet of plasma membranes? Open biology 14 (9) (2024)
Philip E Mason, Tomas Martinek, Balázs Fábián, Mario Vazdar, Pavel Jungwirth, Ondrej Tichacek, Elise Duboué-Dijon, Hector Martinez-Seara
Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics. Physical chemistry chemical physics : PCCP (2024)
Philip E Mason, Tomas Martinek, Balázs Fábián, Mario Vazdar, Pavel Jungwirth, Ondrej Tichacek, Elise Duboué-Dijon, Hector Martinez-Seara
Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics. Physical chemistry chemical physics : PCCP 26 (4) (2024)
Victor Cruces Chamorro, Pavel Jungwirth, Hector Martinez-Seara
Building Water Models Compatible with Charge Scaling Molecular Dynamics. The journal of physical chemistry letters 15 (10) (2024)
Victor Cruces Chamorro, Pavel Jungwirth, Hector Martinez-Seara
Building Water Models Compatible with Charge Scaling Molecular Dynamics. The journal of physical chemistry letters 15 (10) (2024)
Tatiana Nemirovich, Brandon Young, Krystof Brezina, Philip E Mason, Robert Seidel, Dominik M Stemer, Bernd Winter, Pavel Jungwirth, Stephen E Bradforth, Hanns Christian Schewe
Stability and Reactivity of Aromatic Radical Anions in Solution with Relevance to Birch Reduction. Journal of the American Chemical Society 146 (12) (2024)
Ricky Nencini, Carmelo Tempra, Denys Biriukov, Miguel Riopedre-Fernandez, Victor Cruces Chamorro, Jakub Polák, Philip E Mason, Daniel Ondo, Jan Heyda, O H Samuli Ollila, Pavel Jungwirth, Matti Javanainen, Hector Martinez-Seara
Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field. Journal of chemical theory and computation (2024)
Philip E Mason, Tomas Martinek, Balázs Fábián, Mario Vazdar, Pavel Jungwirth, Ondrej Tichacek, Elise Duboué-Dijon, Hector Martinez-Seara
Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics. Physical chemistry chemical physics : PCCP 26 (4) (2024)
Victor Cruces Chamorro, Pavel Jungwirth, Hector Martinez-Seara
Building Water Models Compatible with Charge Scaling Molecular Dynamics. The journal of physical chemistry letters 15 (10) (2024)
Tatiana Nemirovich, Brandon Young, Krystof Brezina, Philip E Mason, Robert Seidel, Dominik M Stemer, Bernd Winter, Pavel Jungwirth, Stephen E Bradforth, Hanns Christian Schewe
Stability and Reactivity of Aromatic Radical Anions in Solution with Relevance to Birch Reduction. Journal of the American Chemical Society 146 (12) (2024)
Tatiana Nemirovich, Brandon Young, Krystof Brezina, Philip E Mason, Robert Seidel, Dominik M Stemer, Bernd Winter, Pavel Jungwirth, Stephen E Bradforth, Hanns Christian Schewe
Stability and Reactivity of Aromatic Radical Anions in Solution with Relevance to Birch Reduction. Journal of the American Chemical Society (2024)
Victor Cruces Chamorro, Pavel Jungwirth, Hector Martinez-Seara
Building Water Models Compatible with Charge Scaling Molecular Dynamics. The journal of physical chemistry letters (2024)
Philip E Mason, Tomas Martinek, Balázs Fábián, Mario Vazdar, Pavel Jungwirth, Ondrej Tichacek, Elise Duboué-Dijon, Hector Martinez-Seara
Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics. Physical chemistry chemical physics : PCCP 26 (4) (2024)
Carmelo Tempra, Victor Cruces Chamorro, Pavel Jungwirth
Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes. The journal of physical chemistry. B 127 (5) (2023)
Vojtech Kostal, Philip E Mason, Hector Martinez-Seara, Pavel Jungwirth
Common Cations Are Not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics. The journal of physical chemistry letters (2023)
Carmelo Tempra, Victor Cruces Chamorro, Pavel Jungwirth
Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes. The journal of physical chemistry. B (2023)
Semen O Yesylevsky, Hector Martinez-Seara, Pavel Jungwirth
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers. The journal of physical chemistry. B (2023)
Vojtech Kostal, Philip E Mason, Hector Martinez-Seara, Pavel Jungwirth
Common Cations Are Not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics. The journal of physical chemistry letters 14 (19) (2023)
Vojtech Kostal, Pavel Jungwirth, Hector Martinez-Seara
Nonaqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations. The journal of physical chemistry letters (2023)
Carmelo Tempra, Victor Cruces Chamorro, Pavel Jungwirth
Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes. The journal of physical chemistry. B 127 (5) (2023)
Carmelo Tempra, Victor Cruces Chamorro, Pavel Jungwirth
Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes. The journal of physical chemistry. B 127 (5) (2023)
Carmelo Tempra, Victor Cruces Chamorro, Pavel Jungwirth
Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes. The journal of physical chemistry. B 127 (5) (2023)
Vojtech Kostal, Philip E Mason, Hector Martinez-Seara, Pavel Jungwirth
Common Cations Are Not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics. The journal of physical chemistry letters 14 (19) (2023)
Man Thi Hong Nguyen, Denys Biriukov, Carmelo Tempra, Katarina Baxova, Hector Martinez-Seara, Hüseyin Evci, Vandana Singh, Radek Šachl, Martin Hof, Pavel Jungwirth, Matti Javanainen, Mario Vazdar
Ionic Strength and Solution Composition Dictate the Adsorption of Cell-Penetrating Peptides onto Phosphatidylcholine Membranes. Langmuir : the ACS journal of surfaces and colloids 38 (37) (2022)
Andrij Pysanenko, Ivo S Vinklárek, Juraj Fedor, Michal Fárník, Stefan Bergmeister, Vojtech Kostal, Tatiana Nemirovich, Pavel Jungwirth
Gas phase C 6 H 6 - anion: Electronic stabilization by opening of the benzene ring. The Journal of chemical physics 157 (22) (2022)
Tatiana Nemirovich, Vojtech Kostal, Jakub Copko, H Christian Schewe, Soňa Boháčová, Tomas Martinek, Tomas Slanina, Pavel Jungwirth
Bridging Electrochemistry and Photoelectron Spectroscopy in the Context of Birch Reduction: Detachment Energies and Redox Potentials of Electron, Dielectron, and Benzene Radical Anion in Liquid Ammonia. Journal of the American Chemical Society 144 (48) (2022)
Pavel Jungwirth, Edward J Maginn, Benoı T Roux, Friederike Schmid, Joan-Emma Shea
Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry B. The journal of physical chemistry. B 124 (25) (2021)
Natalie Ben Abu, Philip E Mason, Hadar Klein, Nitzan Dubovski, Yaron Ben Shoshan-Galeczki, Einav Malach, Veronika Pražienková, Lenka Maletínská, Carmelo Tempra, Victor Cruces Chamorro, Josef Cvačka, Maik Behrens, Masha Y Niv, Pavel Jungwirth
Sweet taste of heavy water. Communications biology 4 (1) (2021)
Man Thi Hong Nguyen, Ondrej Tichacek, Hector Martinez-Seara, Philip E Mason, Pavel Jungwirth
Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq). The journal of physical chemistry. B 125 (12) (2021)
Vojtech Kostal, Krystof Brezina, Ondrej Marsalek, Pavel Jungwirth
Benzene Radical Anion Microsolvated in Ammonia Clusters: Modeling the Transition from an Unbound Resonance to a Bound Species. The journal of physical chemistry. A 125 (26) (2021)
H Christian Schewe, Krystof Brezina, Vojtech Kostal, Philip E Mason, Tillmann Buttersack, Dominik M Stemer, Robert Seidel, Wilson Quevedo, Florian Trinter, Bernd Winter, Pavel Jungwirth
Photoelectron Spectroscopy of Benzene in the Liquid Phase and Dissolved in Liquid Ammonia. The journal of physical chemistry. B 126 (1) (2021)
Elise Duboué-Dijon, Matti Javanainen, Pauline Delcroix, Pavel Jungwirth, Hector Martinez-Seara
A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization. The Journal of chemical physics 153 (5) (2021)
Matti Javanainen, Hector Martinez-Seara, Christopher V Kelly, Pavel Jungwirth, Balázs Fábián
Anisotropic diffusion of membrane proteins at experimental timescales. The Journal of chemical physics 155 (1) (2021)
Philip E Mason, H Christian Schewe, Tillmann Buttersack, Vojtech Kostal, Marco Vitek, Ryan S McMullen, Hebatallah Ali, Florian Trinter, Chin Lee, Daniel M Neumark, Stephan Thürmer, Robert Seidel, Bernd Winter, Stephen E Bradforth, Pavel Jungwirth
Spectroscopic evidence for a gold-coloured metallic water solution. Nature 595 (7869) (2021)
Victor Cruces Chamorro, Carmelo Tempra, Pavel Jungwirth
Heavy Water Models for Classical Molecular Dynamics: Effective Inclusion of Nuclear Quantum Effects. The journal of physical chemistry. B 125 (17) (2021)
Denilson Mendes de Oliveira, Samual R Zukowski, Vladimir Palivec, Jérôme Hénin, Hector Martinez-Seara, Dor Ben-Amotz, Pavel Jungwirth, Elise Duboué-Dijon
Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy. Physical chemistry chemical physics : PCCP 22 (41) (2020)
George C Schatz, Anne B McCoy, Joan-Emma Shea, Catherine Jones Murphy, Gregory D Scholes, Victor S Batista, Kankan Bhattacharyya, Juan Bisquert, T Daniel Crawford, Tanja Cuk, Robert M Dickson, D Howard Fairbrother, Maria Forsyth, John T Fourkas, Franz M Geiger, Andrew A Gewirth, Theodore Goodson Iii, Gillian R Goward, Hua Guo, Gregory V Hartland, Pavel Jungwirth, Stephan Link, Gang-Yu Liu, Zhi-Pan Liu, Benedetta Mennucci, Timothy K Minton, Amy S Mullin, Oleg V Prezhdo, William F Schneider, Benjamin J Schwartz, Neil Snider, Gemma C Solomon, Eric Weitz, Xueming Yang, Arun Yethiraj, Francisco Zaera, Martin T Zanni, Jin Zhong Zhang, Hai-Zheng Zhong, Timothy S Zwier
The JPC Periodic Table. The journal of physical chemistry. B 123 (28) (2020)
Tillmann Buttersack, Philip E Mason, Ryan S McMullen, Hanns Christian Schewe, Tomas Martinek, Krystof Brezina, Martin Crhan, Axel Gomez, Dennis Hein, Garlef Wartner, Robert Seidel, Hebatallah Ali, Stephan Thürmer, Ondrej Marsalek, Bernd Winter, Stephen E Bradforth, Pavel Jungwirth
Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal. Science (New York, N.Y.) 368 (6495) (2020)
Krystof Brezina, Pavel Jungwirth, Ondrej Marsalek
Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the Key. The journal of physical chemistry letters 11 (15) (2020)
Vladimir Palivec, Vladimír Kopecký, Pavel Jungwirth, Petr Bouř, Jakub Kaminský, Hector Martinez-Seara
Simulation of Raman and Raman optical activity of saccharides in solution. Physical chemistry chemical physics : PCCP 22 (4) (2020)
Agnieszka Olżyńska, Waldemar Kulig, Heikki Mikkolainen, Tomasz Czerniak, Piotr Jurkiewicz, Lukasz Cwiklik, Tomasz Róg, Martin Hof, Pavel Jungwirth, Ilpo Vattulainen
Tail-Oxidized Cholesterol Enhances Membrane Permeability for Small Solutes. Langmuir : the ACS journal of surfaces and colloids 36 (35) (2020)
George C Schatz, Anne B McCoy, Joan-Emma Shea, Catherine Jones Murphy, Gregory D Scholes, Victor S Batista, Kankan Bhattacharyya, Juan Bisquert, T Daniel Crawford, Tanja Cuk, Robert M Dickson, D Howard Fairbrother, Maria Forsyth, John T Fourkas, Franz M Geiger, Andrew A Gewirth, Theodore Goodson Iii, Gillian R Goward, Hua Guo, Gregory V Hartland, Pavel Jungwirth, Stephan Link, Gang-Yu Liu, Zhi-Pan Liu, Benedetta Mennucci, Timothy K Minton, Amy S Mullin, Oleg V Prezhdo, William F Schneider, Benjamin J Schwartz, Neil Snider, Gemma C Solomon, Eric Weitz, Xueming Yang, Arun Yethiraj, Francisco Zaera, Martin T Zanni, Jin Zhong Zhang, Hai-Zheng Zhong, Timothy S Zwier
The JPC Periodic Table. The journal of physical chemistry. A 123 (28) (2019)
Brian J Kirby, Pavel Jungwirth
Charge Scaling Manifesto: A Way of Reconciling the Inherently Macroscopic and Microscopic Natures of Molecular Simulations. The journal of physical chemistry letters 10 (23) (2019)
Philip E Mason, Pavel Jungwirth, Elise Duboué-Dijon
Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics. The journal of physical chemistry letters 10 (12) (2019)
Tillmann Buttersack, Philip E Mason, Ryan S McMullen, Tomas Martinek, Krystof Brezina, Dennis Hein, Hebatallah Ali, Claudia Kolbeck, Christian Schewe, Sebastian Malerz, Bernd Winter, Robert Seidel, Ondrej Marsalek, Pavel Jungwirth, Stephen E Bradforth
Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet. Journal of the American Chemical Society 141 (5) (2019)
Josef Melcr, Tiago M Ferreira, Pavel Jungwirth, O H Samuli Ollila
Improved Cation Binding to Lipid Bilayers with Negatively Charged POPS by Effective Inclusion of Electronic Polarization. Journal of chemical theory and computation 16 (1) (2019)
Pavel Jungwirth, Damien Laage
Ion-Induced Long-Range Orientational Correlations in Water: Strong or Weak, Physiologically Relevant or Unimportant, and Unique to Water or Not? The journal of physical chemistry letters 9 (8) (2019)
Elise Duboué-Dijon, Pauline Delcroix, Hector Martinez-Seara, Jana Hladílková, Pavel Coufal, Tomáš Křížek, Pavel Jungwirth
Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations. The journal of physical chemistry. B 122 (21) (2018)
Tomas Martinek, Elise Duboué-Dijon, Štěpán Timr, Philip E Mason, Katarina Baxová, Henry E Fischer, Burkhard Schmidt, Eva Pluhařová, Pavel Jungwirth
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering. The Journal of chemical physics 148 (22) (2018)
Josef Melcr, Hector Martinez-Seara, Ricky Nencini, Jiří Kolafa, Pavel Jungwirth, O H Samuli Ollila
Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization. The journal of physical chemistry. B 122 (16) (2018)
Waldemar Kulig, Heikki Mikkolainen, Agnieszka Olżyńska, Piotr Jurkiewicz, Lukasz Cwiklik, Martin Hof, Ilpo Vattulainen, Pavel Jungwirth, Tomasz Róg
Bobbing of Oxysterols: Molecular Mechanism for Translocation of Tail-Oxidized Sterols through Biological Membranes. The journal of physical chemistry letters 9 (5) (2018)
Matti Javanainen, Adéla Melcrová, Aniket Magarkar, Piotr Jurkiewicz, Martin Hof, Pavel Jungwirth, Hector Martinez-Seara
Two cations, two mechanisms: interactions of sodium and calcium with zwitterionic lipid membranes. Chemical communications (Cambridge, England) 53 (39) (2018)
Arun Yethiraj, Pavel Jungwirth
More than Virtual Reality: Important New Physical Insights in Simulations of Biomolecules and Synthetic Polymers. The journal of physical chemistry. B 121 (26) (2018)
Eva Pluhařová, Pavel Jungwirth, Nobuyuki Matubayasi, Ondrej Marsalek
Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach. Journal of chemical theory and computation 15 (2) (2018)
Pavel Jungwirth, Martin T Zanni
Editorial - Virtual Issue of JPCB on Biophysics. The journal of physical chemistry. B 121 (5) (2018)
Kryštof Březina, Elise Duboué-Dijon, Vladimír Palivec, Jiří Jiráček, Tomáš Křížek, Cristina M Viola, Timothy R Ganderton, Andrzej Marek Brzozowski, Pavel Jungwirth
Can Arginine Inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study. The journal of physical chemistry. B 122 (44) (2018)
Mario Vazdar, Jan Heyda, Philip E Mason, Giulio Tesei, Christoph Allolio, Mikael Lund, Pavel Jungwirth
Arginine "Magic": Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides. Accounts of chemical research 51 (6) (2018)
Štěpán Timr, Jan Kadlec, Pavel Srb, O H Samuli Ollila, Pavel Jungwirth
Calcium Sensing by Recoverin: Effect of Protein Conformation on Ion Affinity. The journal of physical chemistry letters 9 (7) (2018)
Victor Ekholm, Mario Vazdar, Philip E Mason, Erik Bialik, Marie-Madeleine Walz, Gunnar Öhrwall, Josephina Werner, Jan-Erik Rubensson, Pavel Jungwirth, Olle Björneholm
Anomalous surface behavior of hydrated guanidinium ions due to ion pairing. The Journal of chemical physics 148 (14) (2018)
Elise Duboué-Dijon, Philip E Mason, Henry E Fischer, Pavel Jungwirth
Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations. The journal of physical chemistry. B 122 (13) (2017)
Eva Bilkova, Roman Pleskot, Sami Rissanen, Simou Sun, Aleksander Czogalla, Lukasz Cwiklik, Tomasz Róg, Ilpo Vattulainen, Paul S Cremer, Pavel Jungwirth, Ünal Coskun
Calcium Directly Regulates Phosphatidylinositol 4,5-Bisphosphate Headgroup Conformation and Recognition. Journal of the American Chemical Society 139 (11) (2017)
Aniket Magarkar, Piotr Jurkiewicz, Christoph Allolio, Martin Hof, Pavel Jungwirth
Increased Binding of Calcium Ions at Positively Curved Phospholipid Membranes. The journal of physical chemistry letters 8 (2) (2017)
Giuseppe Licari, Lukasz Cwiklik, Pavel Jungwirth, Eric Vauthey
Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics. Langmuir : the ACS journal of surfaces and colloids 33 (14) (2017)
Halil I Okur, Jana Hladílková, Kelvin B Rembert, Younhee Cho, Jan Heyda, Joachim Dzubiella, Paul S Cremer, Pavel Jungwirth
Beyond the Hofmeister Series: Ion-Specific Effects on Proteins and Their Biological Functions. The journal of physical chemistry. B 121 (9) (2017)
Eva Pluhařová, Damien Laage, Pavel Jungwirth
Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions. The journal of physical chemistry letters 8 (9) (2017)
Coralie Pasquier, Mario Vazdar, Jan Forsman, Pavel Jungwirth, Mikael Lund
Anomalous Protein-Protein Interactions in Multivalent Salt Solution. The journal of physical chemistry. B 121 (14) (2017)