The effect of lipid composition on the dynamics of tau fibrils

Coarse-Grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding of the Origins of a MARTINI Hangover

(2021) Zack Jarin et al.   Journal of Chemical Theory and Computation

Selecting Collective Variables and Free-Energy Methods for Peptide Translocation across Membranes

(2021) Ivo Kabelka et al.   Journal of Chemical Information and Modeling

Phosphorylation-Induced Structural Reorganization in Tau-Paired Helical Filaments

(2021) Lata Rani et al.   ACS Chemical Neuroscience

Binding Mechanisms of Amyloid-like Peptides to Lipid Bilayers and Effects of Divalent Cations

(2021) Yanxing Yang et al.   ACS Chemical Neuroscience

Membrane Interactions of α-Synuclein Revealed by Multiscale Molecular Dynamics Simulations, Markov State Models, and NMR

(2021) Sarah-Beth T. A. Amos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Insight Into Seeded Tau Fibril Growth From Molecular Dynamics Simulation of the Alzheimer’s Disease Protofibril Core

(2021) Cass Leonard et al.   Frontiers in Molecular Biosciences

Conformational Expansion of Tau in Condensates Promotes Irreversible Aggregation

(2021) Jitao Wen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Insights Into the Inhibition Mechanism of Proanthocyanidin B2 on Tau Hexapeptide (PHF6) Oligomer

(2021) Qin Li et al.   Frontiers in Chemistry

Disulfide Bonds Affect the Binding Sites of Human β Defensin Type 3 on Negatively Charged Lipid Membranes

(2020) Liqun Zhang   JOURNAL OF PHYSICAL CHEMISTRY B

Role of Cholesterol on Binding of Amyloid Fibrils to Lipid Bilayers

(2020) Cristiano L. Dias et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Oligomerization and Conformational Change Turn Monomeric β-Amyloid and Tau Proteins Toxic: Their Role in Alzheimer’s Pathogenesis

(2020) Botond Penke et al.   MOLECULES

The Role of Lipid Environment in Ganglioside GM1-Induced Amyloid β Aggregation

(2020) Vladimir Rudajev et al.   Membranes

Molecular Dynamics Study of the Interaction between the N-terminal of α-Synuclein and a Lipid Bilayer Mimicking Synaptic Vesicles

(2020) Christopher Kang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Disclosing the template-induced misfolding mechanism of Tau protein by studying the dissociation process of boundary chain from the formed Tau fibril based on the steered molecular dynamics simulation

(2019) Hongli Liu et al.   ACS Chemical Neuroscience

Liquid-liquid phase separation of tau protein: The crucial role of electrostatic interactions

(2019) Solomiia Boyko et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Interaction of Antimicrobial Lipopeptides with Bacterial Lipid Bilayers

(2019) Ganesh Shahane et al.   JOURNAL OF MEMBRANE BIOLOGY

Role of lipid composition on the structural and mechanical features of axonal membranes: a molecular simulation study

(2019) Marzieh Saeedimasine et al.   Scientific Reports

Membrane-mediated fibrillation and toxicity of the tau hexapeptide PHF6

(2019) Adeline M. Fanni et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Perspective: the essential role of NMR in the discovery and characterization of intrinsically disordered proteins

(2019) H. Jane Dyson et al.   JOURNAL OF BIOMOLECULAR NMR

The distinct structural preferences of tau protein repeat domains

(2018) Xuhua Li et al.   CHEMICAL COMMUNICATIONS

Reversible Cation-Selective Attachment and Self-Assembly of Human Tau on Supported Brain Lipid Membranes

(2018) Stefania A. Mari et al.   NANO LETTERS

Tau-targeting therapies for Alzheimer disease

(2018) Erin E. Congdon et al.   Nature Reviews Neurology

Abnormal Hyperphosphorylation of Tau: Sites, Regulation, and Molecular Mechanism of Neurofibrillary Degeneration

(2018) Jian-Zhi Wang et al.   JOURNAL OF ALZHEIMERS DISEASE

Cholesterol Changes the Mechanisms of Aβ Peptide Binding to the DMPC Bilayer

(2017) Christopher Lockhart et al.   Journal of Chemical Information and Modeling

Cryo-EM structures of tau filaments from Alzheimer’s disease

(2017) Anthony W. P. Fitzpatrick et al.   NATURE

Innovative scattering analysis shows that hydrophobic disordered proteins are expanded in water

(2017) Joshua A. Riback et al.   SCIENCE

Pathological-Like Assembly of tau Induced by a Paired Helical Filament Core Expressed at the Plasma Membrane

(2017) Victoria Campos-Peña et al.   JOURNAL OF ALZHEIMERS DISEASE

Single-Molecule FRET Spectroscopy and the Polymer Physics of Unfolded and Intrinsically Disordered Proteins

(2016) Benjamin Schuler et al.   Annual Review of Biophysics

Tau and tauopathies

(2016) Thomas Arendt et al.   BRAIN RESEARCH BULLETIN

A Critical Comparison of Biomembrane Force Fields: Structure and Dynamics of Model DMPC, POPC, and POPE Bilayers

(2016) Kristyna Pluhackova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2016) Jing Huang et al.   NATURE METHODS

Modulation of Alzheimer’s Aβ Protofilament-Membrane Interactions by Lipid Headgroups

(2015) Florentina Tofoleanu et al.   ACS Chemical Neuroscience

Amyloid β Protein and Alzheimer’s Disease: When Computer Simulations Complement Experimental Studies

(2015) Jessica Nasica-Labouze et al.   CHEMICAL REVIEWS

Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States

(2015) Stefano Piana et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tau Binds to Lipid Membrane Surfaces via Short Amphipathic Helices Located in Its Microtubule-Binding Repeats

(2014) Elka R. Georgieva et al.   BIOPHYSICAL JOURNAL

Intrinsic Disorder in Plant Proteins and Phytopathogenic Bacterial Effectors

(2014) Macarena Marín et al.   CHEMICAL REVIEWS

Insights into the binding of intrinsically disordered proteins from molecular dynamics simulation

(2013) Christopher M. Baker et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The power of coarse graining in biomolecular simulations

(2013) Helgi I. Ingólfsson et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Importance of Tau Phosphorylation for Neurodegenerative Diseases

(2013) Wendy Noble et al.   Frontiers in Neurology

Interaction of Tau Protein with Model Lipid Membranes Induces Tau Structural Compaction and Membrane Disruption

(2012) Emmalee M. Jones et al.   BIOCHEMISTRY

Mechanisms for the Insertion of Toxic, Fibril-like β-Amyloid Oligomers into the Membrane

(2012) Hyunbum Jang et al.   Journal of Chemical Theory and Computation

Cholesterol and POPC segmental order parameters in lipid membranes: solid state1H–13C NMR and MD simulation studies

(2012) Tiago Mendes Ferreira et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cholesterol Promotes the Interaction of Alzheimer β-Amyloid Monomer with Lipid Bilayer

(2011) Xiang Yu et al.   JOURNAL OF MOLECULAR BIOLOGY

Update of the Cholesterol Force Field Parameters in CHARMM

(2011) Joseph B. Lim et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Role of the Lipid Bilayer in Tau Aggregation

(2010) Shana Elbaum-Garfinkle et al.   BIOPHYSICAL JOURNAL

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

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The MARTINI Coarse-Grained Force Field: Extension to Proteins

(2008) Luca Monticelli et al.   Journal of Chemical Theory and Computation

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

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