☆ 4.7 Article

Identification of Catechins' Binding Sites in Monomeric Aβ42 through Ensemble Docking and MD Simulations

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2023)

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Article Chemistry, Physical

Thermodynamic Analysis of the Molecular Interactions between Amyloid β-Peptide 42 and (-)-Epigallocatechin-3-gallate

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JOURNAL OF PHYSICAL CHEMISTRY B (2010)

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APIF: A New Interaction Fingerprint Based on Atom Pairs and Its Application to Virtual Screening

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JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)

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Review Biophysics

Intrinsically disordered proteins in human diseases: Introducing the D-2 concept

Vladimir N. Uversky et al.

ANNUAL REVIEW OF BIOPHYSICS (2008)

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Article Chemistry, Physical

P-LINCS: A parallel linear constraint solver for molecular simulation

Berk Hess

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

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Article Biochemistry & Molecular Biology

EGCG redirects amyloidogenic polypeptides into unstructured, off-pathway oligomers

Dagmar E. Ehrnhoefer et al.

NATURE STRUCTURAL & MOLECULAR BIOLOGY (2008)

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Article Biochemistry & Molecular Biology

Evidence of fibril-like β-sheet structures in a neurotoxic amyloid intermediate of Alzheimer's β-amyloid

Sandra Chimon et al.

NATURE STRUCTURAL & MOLECULAR BIOLOGY (2007)

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Article Chemistry, Medicinal

Ensemble-docking approach on BACE-1: Pharmacophore perception and guidelines for drug design

Vittorio Limongelli et al.

CHEMMEDCHEM (2007)

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Article Chemistry, Physical

Canonical sampling through velocity rescaling

Giovanni Bussi et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Article Chemistry, Medicinal

Prediction of protein-ligand interactions. Docking and scoring: Successes and gaps

Andrew R. Leach et al.

JOURNAL OF MEDICINAL CHEMISTRY (2006)

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Review Biochemistry & Molecular Biology

Scoring functions for protein-ligand docking

Ajay N. Jain

CURRENT PROTEIN & PEPTIDE SCIENCE (2006)

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Review Biochemistry & Molecular Biology

Inhibition of amyloid fibril formation by polyphenols: Structural similarity and aromatic interactions as a common inhibition mechanism

Y Porat et al.

CHEMICAL BIOLOGY & DRUG DESIGN (2006)

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Review Biochemistry & Molecular Biology

Anti-amyloidogenic effects of antioxidants: Implications for the prevention and therapeutics of Alzheimer's disease

Kenjiro Ono et al.

BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE (2006)

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Review Chemistry, Multidisciplinary

The Amber biomolecular simulation programs

DA Case et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

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Review Cell Biology

Intrinsically unstructured proteins and their functions

HJ Dyson et al.

NATURE REVIEWS MOLECULAR CELL BIOLOGY (2005)

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ZINC - A free database of commercially available compounds for virtual screening

JJ Irwin et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)

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Article Chemistry, Multidisciplinary

Development and testing of a general amber force field

JM Wang et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

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Article Biochemistry & Molecular Biology

Potent anti-amyloidogenic and fibril-destabilizing effects of polyphenols in vitro:: implications for the prevention and therapeutics of Alzheimer's disease

K Ono et al.

JOURNAL OF NEUROCHEMISTRY (2003)

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Article Chemistry, Multidisciplinary

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

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JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)

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