Computational Assessment of Different Structural Models for Claudin-5 Complexes in Blood–Brain Barrier Tight Junctions

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Reversibly Modulating the Blood–Brain Barrier by Laser Stimulation of Molecular-Targeted Nanoparticles

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Computational Modeling of Claudin Structure and Function

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Assembly of Tight Junction Strands: Claudin-10b and Claudin-3 Form Homo Tetrameric Building Blocks that Polymerise in a Channel-Independent Manner

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Paracellular Gatekeeping: What Does it Take for an Ion to pass through a Tight Junction Pore?

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Noninvasive hippocampal blood−brain barrier opening in Alzheimer’s disease with focused ultrasound

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Molecular architecture and assembly of the tight junction backbone

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Structure, Function, and Regulation of the Blood-Brain Barrier Tight Junction in Central Nervous System Disorders

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Tight junction modulation at the blood-brain barrier: Current and future perspectives

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Palmitoylation of Claudin-5 Proteins Influences Their Lipid Domain Affinity and Tight Junctions Assembly at the Blood-Brain Barrier Interface

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Blood–brain barrier breakdown is an early biomarker of human cognitive dysfunction

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Obtaining Protein Association Energy Landscape for Integral Membrane Proteins

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Reversible opening of the blood-brain barrier by claudin-5-binding variants of Clostridium perfringens enterotoxin's claudin-binding domain

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Molecular determination of claudin-15 organization and channel selectivity

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Self-Assembly Simulations of Classic Claudins—Insights into the Pore Structure, Selectivity, and Higher Order Complexes

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SWISS-MODEL: homology modelling of protein structures and complexes

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Chemically Accurate Relative Folding Stability of RNA Hairpins from Molecular Simulations

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Molecular Dynamics Simulations of Ion Selectivity in a Claudin-15 Paracellular Channel

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New additions to the ClusPro server motivated by CAPRI

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Stochastic palmitoylation of accessible cysteines in membrane proteins revealed by native mass spectrometry

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A refined model of claudin-15 tight junction paracellular architecture by molecular dynamics simulations

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Accounting for pairwise distance restraints in FFT-based protein–protein docking

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Reversible Opening of Intercellular Junctions of Intestinal Epithelial and Brain Endothelial Cells With Tight Junction Modulator Peptides

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CHARMM36m: an improved force field for folded and intrinsically disordered proteins

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Specific binding of a mutated fragment of Clostridium perfringens enterotoxin to endothelial claudin-5 and its modulation of cerebral vascular permeability

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GalaxyRefineComplex: Refinement of protein-protein complex model structures driven by interface repacking

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Mode of action of claudin peptidomimetics in the transient opening of cellular tight junction barriers

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Model for the Architecture of Claudin-Based Paracellular Ion Channels through Tight Junctions

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Molecular Architecture of the Blood Brain Barrier Tight Junction Proteins–A Synergistic Computational and In Vitro Approach

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Assembly and function of claudins: Structure–function relationships based on homology models and crystal structures

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The Blood–Brain Barrier

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Claudin-3 and Claudin-5 Protein Folding and Assembly into the Tight Junction Are Controlled by Non-conserved Residues in the Transmembrane 3 (TM3) and Extracellular Loop 2 (ECL2) Segments

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Accelerating All-Atom MD Simulations of Lipids Using a Modified Virtual-Sites Technique

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Crystal Structure of a Claudin Provides Insight into the Architecture of Tight Junctions

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“You Shall Not Pass”—tight junctions of the blood brain barrier

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Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations

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Using collective variables to drive molecular dynamics simulations

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GalaxyRefine: protein structure refinement driven by side-chain repacking

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Claudins and the Modulation of Tight Junction Permeability

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Serverification of Molecular Modeling Applications: The Rosetta Online Server That Includes Everyone (ROSIE)

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Charge-selective claudin channels

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Molecular Dynamics Investigation of the ω-Current in the Kv1.2 Voltage Sensor Domains

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Drug Transport across the Blood–Brain Barrier

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A Peptidomimetic Tight Junction Modulator To Improve Regional Analgesia

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Improving the Physical Realism and Structural Accuracy of Protein Models by a Two-Step Atomic-Level Energy Minimization

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Elucidating the principles of the molecular organization of heteropolymeric tight junction strands

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Mechanism of Ion Permeation and Selectivity in a Voltage Gated Sodium Channel

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Benchmarking and Analysis of Protein Docking Performance in Rosetta v3.2

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Claudin-2 Forms Homodimers and Is a Component of a High Molecular Weight Protein Complex

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Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

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Claudin-4 forms paracellular chloride channel in the kidney and requires claudin-8 for tight junction localization

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Structure-Function Studies of Claudin Extracellular Domains by Cysteine-scanning Mutagenesis

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Structure and function of the blood–brain barrier

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

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Molecular Basis for Cation Selectivity in Claudin-2–based Paracellular Pores: Identification of an Electrostatic Interaction Site

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The RosettaDock server for local protein-protein docking

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Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

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Structure and function of claudins

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Formation of tight junction: determinants of homophilic interaction between classic claudins

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