Ion Pairing and Dielectric Decrement in Glycosaminoglycan Brushes

Dehydration entropy drives liquid-liquid phase separation by molecular crowding

(2020) Sohee Park et al.   Communications Chemistry

Dynamics of Ionic Interactions at Protein–Nucleic Acid Interfaces

(2020) Binhan Yu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Heparin Inhibits Cellular Invasion by SARS-CoV-2: Structural Dependence of the Interaction of the Spike S1 Receptor-Binding Domain with Heparin

(2020) Courtney J. Mycroft-West et al.   THROMBOSIS AND HAEMOSTASIS

Heparan Sulfate Proteoglycans and Viral Attachment: True Receptors or Adaptation Bias?

(2019) Cagno et al.   Viruses-Basel

Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate Derivatives

(2019) Poonam Pandey et al.   Journal of Chemical Theory and Computation

Ion-Specific Effects of Divalent Ions on the Structure of Polyelectrolyte Brushes

(2019) Xin Xu et al.   LANGMUIR

Dielectric Decrement for Aqueous NaCl Solutions: Effect of Ionic Charge Scaling in Nonpolarizable Water Force Fields

(2019) Sayan Seal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge Scaling Manifesto: A Way of Reconciling the Inherently Macroscopic and Microscopic Natures of Molecular Simulations

(2019) Brian J. Kirby et al.   Journal of Physical Chemistry Letters

Overbinding and Qualitative and Quantitative Changes Caused by Simple Na+ and K+ Ions in Polyelectrolyte Simulations: Comparison of Force Fields with and without NBFIX and ECC Corrections

(2019) D. A. Tolmachev et al.   Journal of Chemical Theory and Computation

Proper balance of solvent-solute and solute-solute interactions in the treatment of the diffusion of glucose using the Drude polarizable force field

(2018) Mingjun Yang et al.   CARBOHYDRATE RESEARCH

Specific glycosaminoglycan chain length and sulfation patterns are required for cell uptake of tauversusα-synuclein and β-amyloid aggregates

(2018) Barbara E. Stopschinski et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses

(2018) Asaminew H. Aytenfisu et al.   Journal of Chemical Theory and Computation

The Role of Heparan Sulfate in Inflammation, and the Development of Biomimetics as Anti-Inflammatory Strategies

(2018) Brooke L. Farrugia et al.   JOURNAL OF HISTOCHEMISTRY & CYTOCHEMISTRY

Influence of Ion Solvation on the Properties of Electrolyte Solutions

(2018) Marat Andreev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Continuum Model of Mucosa with Glycan-Ion Pairing

(2018) James D. Sterling et al.   MACROMOLECULAR THEORY AND SIMULATIONS

Heparin: role in protein purification and substitution with animal-component free material

(2018) Svenja Nicolin Bolten et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Electrical Double Layers: Effects of Asymmetry in Electrolyte Valence on Steric Effects, Dielectric Decrement, and Ion–Ion Correlations

(2018) Ankur Gupta et al.   LANGMUIR

Tau Internalization is Regulated by 6-O Sulfation on Heparan Sulfate Proteoglycans (HSPGs)

(2018) Jennifer N. Rauch et al.   Scientific Reports

Multiionic and Permittivity-Related Effects on the Diffuse Electric Double Layer Structure at Solid-Electrolyte Solution Interfaces

(2018) J. J. López-García et al.   Advances in Materials Science and Engineering

Heparan Sulfate and Heparan Sulfate Proteoglycans in Cancer Initiation and Progression

(2018) Arvindhan Nagarajan et al.   Frontiers in Endocrinology

Heparan sulfate as a regulator of inflammation and immunity

(2018) Laura E. Collins et al.   JOURNAL OF LEUKOCYTE BIOLOGY

Exploring Structure–Property Relationships of GAGs to Tailor ECM-Mimicking Hydrogels

(2018) Ralf Zimmermann et al.   Polymers

Marcus Theory of Ion-Pairing

(2017) Santanu Roy et al.   Journal of Chemical Theory and Computation

Evidence of Ion-Pairing in Cationic Brushes from Evaluation of Brush Charging and Structure by Electrokinetic and Surface Conductivity Analysis

(2017) Ralf Zimmermann et al.   Journal of Physical Chemistry C

Electrostatic Forces as Dominant Interactions Between Proteins and Polyanions: an ESI MS Study of Fibroblast Growth Factor Binding to Heparin Oligomers

(2017) Burcu Baykal Minsky et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Targeting heparin and heparan sulfate protein interactions

(2017) Ryan J. Weiss et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Water-Mediated Ion Pairing: Occurrence and Relevance

(2016) Nico F. A. van der Vegt et al.   CHEMICAL REVIEWS

Heparin/Heparan Sulfate Proteoglycans Glycomic Interactome in Angiogenesis: Biological Implications and Therapeutical Use

(2015) Paola Chiodelli et al.   MOLECULES

Demystifying Heparan Sulfate–Protein Interactions

(2014) Ding Xu et al.   Annual Review of Biochemistry

Polarizable Empirical Force Field for Hexopyranose Monosaccharides Based on the Classical Drude Oscillator

(2014) Dhilon S. Patel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Polarizable Empirical Force Field for Acyclic Polyalcohols Based on the Classical Drude Oscillator

(2013) Xibing He et al.   BIOPOLYMERS

The role of solvation in the binding selectivity of the L-type calcium channel

(2013) Dezső Boda et al.   JOURNAL OF CHEMICAL PHYSICS

Cell surface clustering of heparan sulfate proteoglycans by amphipathic cell-penetrating peptides does not contribute to uptake

(2013) Wouter P.R. Verdurmen et al.   JOURNAL OF CONTROLLED RELEASE

Simulations of Anionic Lipid Membranes: Development of Interaction-Specific Ion Parameters and Validation Using NMR Data

(2013) Richard M. Venable et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mechanisms of Acceleration and Retardation of Water Dynamics by Ions

(2013) Guillaume Stirnemann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Brushes of strong polyelectrolytes in mixed mono- and tri-valent ionic media at fixed total ionic strengths

(2013) Robert Farina et al.   Soft Matter

Hofmeister Phenomena: An Update on Ion Specificity in Biology

(2012) Pierandrea Lo Nostro et al.   CHEMICAL REVIEWS

Soft diffuse interfaces in electrokinetics – theory and experiment for transport in charged diffuse layers

(2012) Alexander C. Barbati et al.   Soft Matter

A Systems Biology Approach for the Investigation of the Heparin/Heparan Sulfate Interactome

(2011) Alessandro Ori et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Dielectric decrement as a source of ion-specific effects

(2011) Dan Ben-Yaakov et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling

(2011) Olgun Guvench et al.   Journal of Chemical Theory and Computation

CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates

(2011) Sairam S. Mallajosyula et al.   Journal of Chemical Theory and Computation

Glycan reader: Automated sugar identification and simulation preparation for carbohydrates and glycoproteins

(2011) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Improved Parametrization of Li+, Na+, K+, and Mg2+ Ions for All-Atom Molecular Dynamics Simulations of Nucleic Acid Systems

(2011) Jejoong Yoo et al.   Journal of Physical Chemistry Letters

Maintenance of cell surface glycan density by lectin-glycan interactions: A homeostatic and innate immune regulatory mechanism

(2010) T. K. Dam et al.   GLYCOBIOLOGY

CHARMM Additive All-Atom Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses

(2010) E. Prabhu Raman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrokinetics of a Poly(N-isopropylacrylamid-co-carboxyacrylamid) Soft Thin Film: Evidence of Diffuse Segment Distribution in the Swollen State

(2010) Ralf Zimmermann et al.   LANGMUIR

Towards an understanding of induced-charge electrokinetics at large applied voltages in concentrated solutions

(2009) Martin Z. Bazant et al.   ADVANCES IN COLLOID AND INTERFACE SCIENCE

CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses

(2009) Olgun Guvench et al.   Journal of Chemical Theory and Computation

Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions

(2009) Christopher J. Fennell et al.   JOURNAL OF PHYSICAL CHEMISTRY B

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY