Study on the inter- and intra-peptide salt-bridge mechanism of Aβ23–28 oligomer interaction with small molecules: QM/MM method

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

Metal complexes designed to bind to amyloid-β for the diagnosis and treatment of Alzheimer's disease

(2014) David J. Hayne et al.   CHEMICAL SOCIETY REVIEWS

Targeted studies on the interaction of nicotine and morin molecules with amyloid β-protein

(2014) Subramaniam Boopathi et al.   JOURNAL OF MOLECULAR MODELING

Role of zinc and copper metal ions in amyloid β-peptides Aβ1–40 and Aβ1–42 aggregation

(2014) Subramaniam Boopathi et al.   RSC Advances

Biophysical Studies of the Amyloid β-Peptide: Interactions with Metal Ions and Small Molecules

(2013) Sebastian Wärmländer et al.   CHEMBIOCHEM

The Role of Molecular Simulations in the Development of Inhibitors of Amyloid β-Peptide Aggregation for the Treatment of Alzheimer’s Disease

(2012) Justin A. Lemkul et al.   ACS Chemical Neuroscience

The Amyloid Beta Peptide: A Chemist’s Perspective. Role in Alzheimer’s and Fibrillization

(2012) I. W. Hamley   CHEMICAL REVIEWS

Phenolic Compounds Prevent Amyloid β-Protein Oligomerization and Synaptic Dysfunction by Site-specific Binding

(2012) Kenjiro Ono et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Molecular dynamics simulations and density functional theory studies of NALMA and NAGMA dipeptides

(2012) Subramaniam Boopathi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Black mamba venom peptides target acid-sensing ion channels to abolish pain

(2012) Sylvie Diochot et al.   NATURE

Structure and Dynamics of Amyloid-β Segmental Polymorphisms

(2012) Workalemahu M. Berhanu et al.   PLoS One

Morin hydrate inhibits amyloid formation by islet amyloid polypeptide and disaggregates amyloid fibers

(2012) Harris Noor et al.   PROTEIN SCIENCE

Small molecule inhibitors of amyloid β peptide aggregation as a potential therapeutic strategy for Alzheimer's disease

(2011) Qin Nie et al.   ACTA PHARMACOLOGICA SINICA

Effects of all-atom force fields on amyloid oligomerization: replica exchange molecular dynamics simulations of the Aβ16–22 dimer and trimer

(2011) Phuong H. Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) Justin A. Lemkul et al.   BIOCHEMISTRY

Aromatic Small Molecules Remodel Toxic Soluble Oligomers of Amyloid β through Three Independent Pathways

(2010) Ali Reza A. Ladiwala et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Alzheimer and his disease: a brief history

(2010) Gabriele Cipriani et al.   NEUROLOGICAL SCIENCES

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular Mechanisms Underlying the Flavonoid-Induced Inhibition of α-Synuclein Fibrillation

(2009) Xiaoyun Meng et al.   BIOCHEMISTRY

In SilicoStudy of Full-Length Amyloid β 1−42 Tri- and Penta-Oligomers in Solution

(2009) Marcelo F. Masman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cognitive-Performance Recovery of Alzheimer's Disease Model Mice by Modulation of Early Soluble Amyloidal Assemblies

(2008) Anat Frydman-Marom et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

Role of the Region 23-28 in Aβ Fibril Formation: Insights from Simulations of the Monomers and Dimers of Alzheimers Peptides Aβ40 and Aβ42

(2008) Adrien Melquiond et al.   Current Alzheimer Research

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

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

Comparative Molecular Dynamics Studies of Wild-Type and Oxidized Forms of Full-Length Alzheimer Amyloid β-Peptides Aβ(1−40) and Aβ(1−42)

(2008) Luciano Triguero et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods

(2008) Yan Zhao et al.   Journal of Physical Chemistry C

Contribution of dipole-dipole interactions to the stability of the collagen triple helix

(2008) Roberto Improta et al.   PROTEIN SCIENCE

Zn Coordination Chemistry:  Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory

(2007) Elizabeth A. Amin et al.   Journal of Chemical Theory and Computation

Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case

(2007) Fabrizio Santoro et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Charge states rather than propensity for β-structure determine enhanced fibrillogenesis in wild-type Alzheimer's β-amyloid peptide compared to E22Q Dutch mutant

(2002) Francesca Massi et al.   PROTEIN SCIENCE