The role of phenolic OH groups of flavonoid compounds with H-bond formation ability to suppress amyloid mature fibrils by destabilizing β-sheet conformation of monomeric Aβ17-42

Size-Dependent Conformational Features of Aβ17–42 Protofilaments from Molecular Simulation Studies

(2017) Prabir Khatua et al.   Journal of Chemical Information and Modeling

Heterogeneity in Red Wine Polyphenolic Contents Differentially Influences Alzheimer's Disease-type Neuropathology and Cognitive Deterioration

(2017) Lap Ho et al.   JOURNAL OF ALZHEIMERS DISEASE

Inhibition of A (1-40) fibril formation by cyclophilins

(2016) M. Villmow et al.   BIOCHEMICAL JOURNAL

Structural and Material Properties of Amyloid Aβ40/42Fibrils

(2016) Mingyan Dong et al.   CHEMPHYSCHEM

Polymorphism of fibrillar structures depending on the size of assembled Aβ17-42 peptides

(2016) Mookyung Cheon et al.   Scientific Reports

Molecular insight into amyloid oligomer destabilizing mechanism of flavonoid derivative 2-(4′ benzyloxyphenyl)-3-hydroxy-chromen-4-one through docking and molecular dynamics simulations

(2015) Akhil Kumar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Destabilization of Alzheimer’s Aβ42 Protofibrils with a Novel Drug Candidate wgx-50 by Molecular Dynamics Simulations

(2015) Huai-Meng Fan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Conversion of Aβ17–42 Peptides from Disordered Oligomers to U-Shape Protofilaments via Multiple Kinetic Pathways

(2015) Mookyung Cheon et al.   PLoS Computational Biology

Atomistic mechanism of polyphenol amyloid aggregation inhibitors: molecular dynamics study of Curcumin, Exifone, and Myricetin interaction with the segment of tau peptide oligomer

(2014) Workalemahu M. Berhanu et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Atomic structure and hierarchical assembly of a cross-  amyloid fibril

(2013) A. W. P. Fitzpatrick et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Morin Inhibits the Early Stages of Amyloid β-Peptide Aggregation by Altering Tertiary and Quaternary Interactions to Produce “Off-Pathway” Structures

(2012) Justin A. Lemkul et al.   BIOCHEMISTRY

The Molecular Pathology of Alzheimer's Disease

(2012) Charles R. Harrington   NEUROIMAGING CLINICS OF NORTH AMERICA

Cooperativity in monomeric enzymes with single ligand-binding sites

(2011) Carol M. Porter et al.   BIOORGANIC CHEMISTRY

Interactions between Polyphenols and Macromolecules: Quantification Methods and Mechanisms

(2011) C. Le Bourvellec et al.   CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION

Molecular Insight into Conformational Transition of Amyloid β-Peptide 42 Inhibited by (−)-Epigallocatechin-3-gallate Probed by Molecular Simulations

(2011) Fu-Feng Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Destabilizing Alzheimer’s Aβ42Protofibrils with Morin: Mechanistic Insights from Molecular Dynamics Simulations

(2010) Justin A. Lemkul et al.   BIOCHEMISTRY

Molecular Dynamics Simulations of Ibuprofen Binding to Aβ Peptides

(2009) E. Prabhu Raman et al.   BIOPHYSICAL JOURNAL

Cooperative properties of cytochromes P450

(2009) Ilia G. Denisov et al.   PHARMACOLOGY & THERAPEUTICS

The partial charge of the nitrogen atom in peptide bonds

(2009) E. James Milner-White   PROTEIN SCIENCE

Grape-Derived Polyphenolics Prevent A  Oligomerization and Attenuate Cognitive Deterioration in a Mouse Model of Alzheimer's Disease

(2008) J. Wang et al.   JOURNAL OF NEUROSCIENCE

Therapeutic Strategies for Alzheimer’s Disease

(2008) Donna M. Barten et al.   MOLECULAR NEUROBIOLOGY

Structural requirements for the flavonoid fisetin in inhibiting fibril formation of amyloid β protein

(2008) Tatsuhiro Akaishi et al.   NEUROSCIENCE LETTERS

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation