Comparison of the structural characteristics of Cu2+-bound and unbound α-syn12 peptide obtained in simulations using different force fields

Force-Field Dependence of Chignolin Folding and Misfolding: Comparison with Experiment and Redesign

(2012) Petra Kührová et al.   BIOPHYSICAL JOURNAL

Simulation Studies on the Stabilities of Aggregates Formed by Fibril-Forming Segments of α-Synuclein

(2012) Jeseong Yoon et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

A Comparative Study of Two Different Force Fields on Structural and Thermodynamics Character of H1 Peptide via Molecular Dynamics Simulations

(2012) Zanxia Cao et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Why the OPLS-AA Force Field Cannot Produce the β-Hairpin Structure of H1 Peptide in Solution When Comparing with the GROMOS 43A1 Force Field?

(2012) Zanxia Cao et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Peculiarities of Copper Binding to α-Synuclein

(2012) Atta Ahmad et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural and thermodynamics characters of isolated  -syn12 peptide: long-time temperature replica-exchange molecular dynamics in aqueous solution

(2011) Z. Cao et al.   ACTA BIOCHIMICA ET BIOPHYSICA SINICA

Coordination Features and Affinity of the Cu2+Site in the α-Synuclein Protein of Parkinson’s Disease

(2011) Christopher G. Dudzik et al.   BIOCHEMISTRY

How Robust Are Protein Folding Simulations with Respect to Force Field Parameterization?

(2011) Stefano Piana et al.   BIOPHYSICAL JOURNAL

Effects of Different Force Fields and Temperatures on the Structural Character of Abeta (12–28) Peptide in Aqueous Solution

(2011) Zanxia Cao et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

The role of His-50 of α-synuclein in binding Cu(ii): pH dependence, speciation, thermodynamics and structure

(2011) Daniela Valensin et al.   Metallomics

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

Mechanism of copper(II)-induced misfolding of Parkinson's disease protein

(2011) Frisco Rose et al.   Scientific Reports

Bioinorganic Chemistry of Parkinson’s Disease: Structural Determinants for the Copper-Mediated Amyloid Formation of Alpha-Synuclein

(2010) Andrés Binolfi et al.   INORGANIC CHEMISTRY

Balance between α and β Structures in Ab Initio Protein Folding

(2010) Robert B. Best et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Zinc ions promote Alzheimer A  aggregation via population shift of polymorphic states

(2010) Y. Miller et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Secondary Structure Propensities in Peptide Folding Simulations: A Systematic Comparison of Molecular Mechanics Interaction Schemes

(2009) Dirk Matthes et al.   BIOPHYSICAL JOURNAL

Identification of the Minimal Copper(II)-Binding α-Synuclein Sequence

(2009) Mark S. Jackson et al.   INORGANIC CHEMISTRY

Characterization of Inhibitor-Bound α-Synuclein Dimer: Role of α-Synuclein N-Terminal Region in Dimerization and Inhibitor Binding

(2009) Yoshiki Yamaguchi et al.   JOURNAL OF MOLECULAR BIOLOGY

Are Current Molecular Dynamics Force Fields too Helical?

(2008) Robert B. Best et al.   BIOPHYSICAL JOURNAL

Structural insights on physiological functions and pathological effects of α-synuclein

(2008) Marco Bisaglia et al.   FASEB JOURNAL

Systematic Comparison of Empirical Forcefields for Molecular Dynamic Simulation of Insulin

(2008) Nevena Todorova et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cu2+Binding Modes of Recombinant α-Synuclein − Insights from EPR Spectroscopy

(2008) Simon C. Drew et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Site-Specific Interactions of Cu(II) with α and β-Synuclein: Bridging the Molecular Gap between Metal Binding and Aggregation

(2008) Andrés Binolfi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Copper(II) Binding to α-Synuclein, the Parkinson’s Protein

(2008) Jennifer C. Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A temperature predictor for parallel tempering simulations

(2008) Alexandra Patriksson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2007) Berk Hess   Journal of Chemical Theory and Computation