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Theoretical and Computational Chemistry

Working Paper

Cation–π Interactions in Biomolecular Contexts Studied by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation

Matej Cervenka, Brennon Shanks, Philip Mason, Pavel Jungwirth

Version 1 posted 14 March 2025

57

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Physical Chemistry

Working Paper

Ion pairing in aqueous tetramethylammonium–acetate solutions by neutron scattering and molecular dynamics simulations

Ngoc Lan Le Nguyen, Ondrej Tichacek, Pavel Jungwirth, Hector Martinez-Seara, Philip E. Mason, Elise Duboué-Dijon

Version 1 posted 12 November 2024

153

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Biological and Medicinal Chemistry

Working Paper

Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics

Philip E. Mason, Pavel Jungwirth, Elise Duboué-Dijon

Version 2 posted 07 May 2019

829

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Biological and Medicinal Chemistry

Working Paper

Can Arginine inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study

Kryštof Březina, Elise Duboué-Dijon, Vladimír Palivec, Jiří Jiráček, Tomáš Křížek, Cristina M. Viola, Timothy R. Ganderton, Andrzej M. Brzozowski, Pavel Jungwirth

Version 1 posted 11 July 2018

467

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Inorganic Chemistry

Working Paper

Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq)

Man Nguyen Thi Hong, Ondrej Tichacek, Hector Martinez-Seara, Philip E. Mason, Pavel Jungwirth

Version 1 posted 26 November 2020

510

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Physical Chemistry

Working Paper

Binding of Divalent Cations to Aqueous Acetate: Molecular Simulations Guided by Raman Spectroscopy

Denilson Mendes de Oliveira, Samual R. Zukowski, Vladimir Palivec, Jérôme Hénin, Hector Martinez-Seara, Dor Ben-Amotz, Pavel Jungwirth, Elise Duboué-Dijon

Version 2 posted 29 September 2020

1,061

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Physical Chemistry

Review

Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks

Hanne S. Antila, Batuhan Kav, Markus S. Miettinen, Hector Martinez-Seara, Pavel Jungwirth, O. H. Samuli Ollila

Version 1 posted 22 March 2022

231

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Theoretical and Computational Chemistry

Working Paper

Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metals

Marco Vitek, Igor Rončević, Ondrej Marsalek, H. Christian Schewe, Pavel Jungwirth

Version 1 posted 07 June 2024

222

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1

Citations

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8 results in Pavel Jungwirth in Authors: Pavel Jungwirth

Cation–π Interactions in Biomolecular Contexts Studied by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation

Ion pairing in aqueous tetramethylammonium–acetate solutions by neutron scattering and molecular dynamics simulations

Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics

Can Arginine inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study

Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq)

Binding of Divalent Cations to Aqueous Acetate: Molecular Simulations Guided by Raman Spectroscopy

Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks

Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metals

8 results in Authors: Pavel Jungwirth