Polyelectrolyte solutions are often described by structural theories. These theories in some cases yield values for the counterion concentration at the charged monomer surface that exceed the saturation concentration. This means a change of the ion properties due to ion immobilization or ion condensation in close vicinity to the polymer chain. The extent of this counterion condensation (CIC) and the respective surface potential are calculated from the saturation concentrations of the electrolyte involved including the influence of ion hydration on the effective dielectric number. In this paper, we shall consider all these influences by a fundamental differential equation and a set of explicit formulae yielding quantitative expressions without linearization. All calculations are based on the abstraction of an idealized elementary cell.
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http://dx.doi.org/10.1016/s0301-4622(01)00148-x | DOI Listing |
J Chem Phys
December 2024
Department of Biomedical Engineering, Northwestern University, Evanston, Illinois 60208, USA.
We theoretically investigate how the intranuclear environment influences the charge of a nucleosome core particle (NCP)-the fundamental unit of chromatin consisting of DNA wrapped around a core of histone proteins. The molecular-based theory explicitly considers the size, shape, conformation, charge, and chemical state of all molecular species-thereby linking the structural state with the chemical/charged state of the system. We investigate how variations in monovalent and divalent salt concentrations, as well as pH, affect the charge distribution across different regions of an NCP and quantify the impact of charge regulation.
View Article and Find Full Text PDFJ Phys Chem B
December 2024
University of Maryland Computer-Aided Drug Design Center, Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States.
An accurate force field (FF) is the foundation of reliable results from molecular dynamics (MD) simulations. In our recently published work, we developed a protocol to generate atom pair-specific Lennard-Jones (known as NBFIX in CHARMM) and through-space Thole dipole screening (NBTHOLE) parameters in the context of the Drude polarizable FF based on readily accessible quantum mechanical (QM) data to fit condensed phase experimental thermodynamic benchmarks, including the osmotic pressure, diffusion coefficient, ionic conductivity, and solvation free energy, when available. In the present work, the developed protocol is applied to generate NBFIX and NBTHOLE parameters for interactions between monatomic ions (specifically Li, Na, K, Rb, Cs, and Cl) and common functional groups found in proteins and nucleic acids.
View Article and Find Full Text PDFElectrophoresis
November 2024
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Prague, Czech Republic.
bioRxiv
November 2024
Department of Biomedical Engineering, Northwestern University, Evanston, IL 60208, USA.
We theoretically investigate how the intranuclear environment influences the charge of a nucleosome core particle (NCP) - the fundamental unit of chromatin consisting of DNA wrapped around a core of histone proteins. The molecular-based theory explicitly considers the size, shape, conformations, charges, and chemical states of all molecular species - thereby linking the structural state with the chemical/charged state of the system. We investigate how variations in monovalent and divalent salt concentrations, as well as pH, affect the charge distribution across different regions of an NCP and quantify the impact of charge regulation.
View Article and Find Full Text PDFBiomolecules
November 2024
Institut für Chemie und Biochemie, Freie Universität Berlin, Forschungsbau SupraFab, Altensteinstrasse 23a, 14195 Berlin, Germany.
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