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

2024/12/23 by Ngoc Lan Le Nguyen, Ondřej Ticháček, Pavel Jungwirth +3 · 1 voice · 2 citations
Physics and Astronomy · Chemical Engineering · #Spectroscopy and Quantum Chemical Studies #Thermodynamic properties of mixtures #Chemical and Physical Properties in Aqueous Solutions

paper · doi:10.1039/d4cp04312j

openalex publication_date 2024/12/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31

Abstract

peak intensity in reciprocal space. Our study delivers a refined molecular model of TMA-carboxylate interactions, guiding the selection of force fields for complex biological systems where such interactions are of significant importance.

Citations

• A molecular dynamics method for simulations in the canonical ensemble
• Polymorphic transitions in single crystals: A new molecular dynamics method
• Effect of the damping function in dispersion corrected density functional theory
• LINCS: A linear constraint solver for molecular simulations
• Development and testing of a general amber force field
• CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Cited by

• NMR-Derived Salt Bridges in Insulin Analogue: Resolving Artifactual Overbinding in Molecular Dynamics via Charge Scaling
• Cation−π Interactions in Biomolecular Contexts by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation

Discussions

• #research #molecularinteractions Ion pairing in aqueous tetramethylammonium-acetate solutions by neutron scattering and molecular dynamics simulations (Nguyen, Mason, Duboué-Dijon) - PCCP: doi.org/10 [bsky, 3 points, 0 comments]

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