Molecular dynamics simulation of aluminium binding to amyloid-β and its effect on peptide structure

Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers

(2019) Danyil Huraskin et al.   JOURNAL OF MOLECULAR MODELING

Structural analysis of copper(I) interaction with amyloid β peptide

(2019) Giuseppe De Gregorio et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions

(2018) Jon I. Mujika et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

Molecular dynamics simulation on the effect of transition metal binding to the N-terminal fragment of amyloid-β

(2018) Matthew Turner et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Elucidating the 3D structures of Al(iii)–Aβ complexes: a template free strategy based on the pre-organization hypothesis

(2017) Jon I. Mujika et al.   Chemical Science

Impact of Cu(II) Binding on Structures and Dynamics of Aβ42 Monomer and Dimer: Molecular Dynamics Study

(2016) Pham Dinh Quoc Huy et al.   ACS Chemical Neuroscience

MCPB.py: A Python Based Metal Center Parameter Builder

(2016) Pengfei Li et al.   Journal of Chemical Information and Modeling

Fe2+binding on amyloid β-peptide promotes aggregation

(2016) Subramaniam Boopathi et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Speed of Conformational Change: Comparing Explicit and Implicit Solvent Molecular Dynamics Simulations

(2015) Ramu Anandakrishnan et al.   BIOPHYSICAL JOURNAL

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

The mechanisms of flavonoids inhibiting conformational transition of amyloid-β42 monomer: a comparative molecular dynamics simulation study

(2015) Ling Wang et al.   RSC Advances

ALUMINIUM IN BIOLOGICAL ENVIRONMENTS: A COMPUTATIONAL APPROACH

(2014) Jon I Mujika et al.   Computational and Structural Biotechnology Journal

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Copper prevents amyloid-β1–42 from forming amyloid fibrils under near-physiological conditions in vitro

(2013) Matthew Mold et al.   Scientific Reports

Bioinorganic Chemistry of Alzheimer’s Disease

(2012) Kasper P. Kepp   CHEMICAL REVIEWS

Metal ions in neurodegenerative diseases

(2012) Peter Faller et al.   COORDINATION CHEMISTRY REVIEWS

The coordination chemistry of aluminium in neurodegenerative disease

(2012) Christopher Exley   COORDINATION CHEMISTRY REVIEWS

Copper, zinc and iron in neurodegenerative diseases (Alzheimer's, Parkinson's and prion diseases)

(2012) Henryk Kozlowski et al.   COORDINATION CHEMISTRY REVIEWS

Iron(II) Binding to Amyloid-β, the Alzheimer’s Peptide

(2011) Fatima Bousejra-ElGarah et al.   INORGANIC CHEMISTRY

Aluminum, copper, iron and zinc differentially alter amyloid-Aβ1–42 aggregation and toxicity

(2011) Silvia Bolognin et al.   INTERNATIONAL JOURNAL OF BIOCHEMISTRY & CELL BIOLOGY

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

(2011) J. I. Mujika et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Zn induced structural aggregation patterns of β-amyloid peptides by first-principle simulations and XAS measurements

(2011) Paolo Giannozzi et al.   Metallomics

LowModeMD—Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein Loops

(2010) Paul Labute   Journal of Chemical Information and Modeling

Modeling the Cu+Binding in the 1−16 Region of the Amyloid-β Peptide Involved in Alzheimer’s Disease

(2010) Sara Furlan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Copper(II) Binding to Amyloid-β Fibrils of Alzheimer’s Disease Reveals a Picomolar Affinity: Stoichiometry and Coordination Geometry Are Independent of Aβ Oligomeric Form

(2009) Claire J. Sarell et al.   BIOCHEMISTRY

Bioinorganic chemistry of copper and zinc ions coordinated to amyloid-β peptide

(2008) Peter Faller et al.   DALTON TRANSACTIONS