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List of works by Joan-Emma Shea

1,2,3,4,6-penta-O-galloyl-β-D-glucopyranose Binds to the N-terminal Metal Binding Region to Inhibit Amyloid β-protein Oligomer and Fibril Formation.

scientific article

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

scientific article (publication date: April 2016)

A New Editor-in-Chief for The Journal of Physical Chemistry

scientific article published on 01 January 2020

A New Editor-in-Chief for The Journal of Physical Chemistry

scientific article published in January 2020

A canonical replica exchange molecular dynamics implementation with normal pressure in each replica

scientific article published in July 2016

A coarse-grained model for peptide aggregation on a membrane surface

scientific article published on 14 May 2014

A hybrid MD-kMC algorithm for folding proteins in explicit solvent

scientific article published on 5 February 2014

A kMC-MD method with generalized move-sets for the simulation of folding of α-helical and β-stranded peptides

scientific article

Acute hospital dementia care: results from a national audit.

scientific article

Aggregation of Chameleon Peptides: Implications of α-Helicity in Fibril Formation

scientific article published on 21 March 2016

Aggregation of polyalanine in a hydrophobic environment.

scientific article published in April 2006

Amyloid beta-protein monomer structure: a computational and experimental study.

scientific article published on March 2006

Amyloid beta-protein: experiment and theory on the 21-30 fragment

scientific article published on April 2009

Amyloid beta-protein: monomer structure and early aggregation states of Abeta42 and its Pro19 alloform.

scientific article published in February 2005

Amyloid β-Protein C-Terminal Fragments: Formation of Cylindrins and β-Barrels

scientific article

Amyloid-β protein oligomerization and the importance of tetramers and dodecamers in the aetiology of Alzheimer's disease

scientific article

An adaptive bias - hybrid MD/kMC algorithm for protein folding and aggregation

scientific article published on 26 June 2017

Analysis of the Amyloidogenic Potential of Pufferfish (Takifugu rubripes) Islet Amyloid Polypeptide Highlights the Limitations of Thioflavin-T Assays and the Difficulties in Defining Amyloidogenicity

scientific article

Assisted peptide folding by surface pattern recognition.

scientific article

Aβ(39-42) modulates Aβ oligomerization but not fibril formation

scientific article published on 23 December 2011

Binding modes of thioflavin-T to the single-layer beta-sheet of the peptide self-assembly mimics

scientific article published on 30 September 2009

Binding of Congo red to amyloid protofibrils of the Alzheimer Aβ(9-40) peptide probed by molecular dynamics simulations.

scientific article

CORE-MD, a path correlated molecular dynamics simulation method

scientific article published on 01 August 2020

Catechol and HCl Adsorption on TiO2(110) in Vacuum and at the Water-TiO2 Interface.

scientific article published on 4 June 2015

Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry B

scientific article published on 01 June 2020

Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent

scientific article

Coarse-grained modeling of simple molecules at different resolutions in the absence of good sampling.

scientific article published on 2 March 2012

Coarse-grained models for protein aggregation.

scientific article published on March 2011

Communication: an existence test for dividing surfaces without recrossing

scientific article published on January 2014

Complete Phase Diagram for Liquid-Liquid Phase Separation of Intrinsically Disordered Proteins

scientific article published on 27 March 2019

Computational and experimental analyses reveal the essential roles of interdomain linkers in the biological function of chemotaxis histidine kinase CheA.

scientific article published on 21 September 2012

Computational methods in nanostructure design: replica exchange simulations of self-assembling peptides

scientific article published in January 2008

Computational studies of protein aggregation: methods and applications

scientific article

Conformational investigation of the structure-activity relationship of GdFFD and its analogues on an achatin-like neuropeptide receptor of Aplysia californica involved in the feeding circuit

scientific article published on 01 August 2018

Confronting Racism in Chemistry Journals

scientific article published on 19 June 2020

Confronting Racism in Chemistry Journals

Correction

Correction to "Mutual Exclusion of Urea and Trimethylamine N-Oxide from Amino Acids in Mixed Solvent Environment".

scientific article published on 16 November 2015

Defining the molecular basis of amyloid inhibitors: human islet amyloid polypeptide-insulin interactions

scientific article

Dehydration entropy drives liquid-liquid phase separation by molecular crowding

scientific article

Determination of biomembrane bending moduli in fully atomistic simulations

scientific article

Distinct and Nonadditive Effects of Urea and Guanidinium Chloride on Peptide Solvation

scientific article published on 19 November 2019

Diversity of kinetic pathways in amyloid fibril formation

scientific article published in September 2009

Does admission to a specialist geriatric medicine ward lead to improvements in aspects of acute medical care for older patients with dementia?

scientific article

Double resolution model for studying TMAO/water effective interactions.

scientific article published on 8 July 2013

Easy transition path sampling methods: flexible-length aimless shooting and permutation shooting

scientific article published in June 2015

Editorial for January 2015 for JPC A/B/C

Editorial for January 2015 for JPC A/B/C

scientific article published on 01 January 2015

Editorial for January 2016 for JPC A/B/C

scientific article published on 01 January 2016

Editorial for January 2016 for JPC A/B/C

Editorial for January 2016 for JPC A/B/C

Editorial for January 2017 for JPC A/B/C

scientific article published on 01 January 2017

Editorial for January 2017 for JPC A/B/C

Editorial for January 2017 for JPC A/B/C.

scientific article published in January 2017

Editorial for January 2018 for JPC A/B/C

Editorial for January 2018 for JPC A/B/C.

scientific article published in January 2018

Editorial for January 2018 for JPC A/B/C.

scientific article

Editorial for January 2019 for JPC A/B/C

Editorial for January 2019 for JPC A/B/C

scientific article published on 01 January 2019

Editorial for January 2019 for JPC A/B/C

Effect of Surfactants on Surface-Induced Denaturation of Proteins: Evidence of an Orientation-Dependent Mechanism

scientific article published on 10 September 2018

Effect of beta-sheet propensity on peptide aggregation

scientific article

Effects of familial Alzheimer's disease mutations on the folding nucleation of the amyloid beta-protein

scientific article published on 4 June 2008

Effects of frustration, confinement, and surface interactions on the dimerization of an off-lattice beta-barrel protein

scientific article

Effects of pH and charge state on peptide assembly: the YVIFL model system.

scientific article published on 4 September 2013

Effects of solvent on the structure of the Alzheimer amyloid-beta(25-35) peptide

scientific article

Effects of surface interactions on peptide aggregate morphology

scientific article

Effects of surface tethering on protein folding mechanisms

scientific article

Elucidating amyloid beta-protein folding and assembly: A multidisciplinary approach

scientific article published on September 2006

Elucidation of the Aggregation Pathways of Helix-Turn-Helix Peptides: Stabilization at the Turn Region Is Critical for Fibril Formation

scientific article

Energetics of infinite homopolypeptide chains: a new look at commonly used force fields

scientific article published on 14 May 2008

Folding landscapes of the Alzheimer amyloid-beta(12-28) peptide.

scientific article published on 21 July 2006

Folding of the 25 residue Abeta(12-36) peptide in TFE/water: temperature-dependent transition from a funneled free-energy landscape to a rugged one.

scientific article

Heightened Cold-Denaturation of Proteins at the Ice-Water Interface

scientific article published on 16 March 2020

How water layers on graphene affect folding and adsorption of TrpZip2.

scientific article published on December 2014

Human Islet Amyloid Polypeptide N-Terminus Fragment Self-Assembly: Effect of Conserved Disulfide Bond on Aggregation Propensity.

scientific article published on 19 February 2016

Human islet amyloid polypeptide monomers form ordered beta-hairpins: a possible direct amyloidogenic precursor

scientific article

Hydrophobic Association in Mixed Urea-TMAO Solutions.

scientific article published on 21 July 2016

Initiation of assembly of tau(273-284) and its ΔK280 mutant: an experimental and computational study.

scientific article published on 20 March 2013

Insights into Aβ Aggregation: A Molecular Dynamics Perspective

scientific article published on January 1, 2012

Interactions between amyloid-β and Tau fragments promote aberrant aggregates: implications for amyloid toxicity

scientific article

Ion mobility spectrometry reveals the mechanism of amyloid formation of Aβ(25-35) and its modulation by inhibitors at the molecular level: epigallocatechin gallate and scyllo-inositol

scientific article

Kinetic pathways to peptide aggregation on surfaces: The effects of β-sheet propensity and surface attraction

scientific article published on February 14, 2012

Latent Models of Molecular Dynamics Data: Automatic Order Parameter Generation for Peptide Fibrillization

scientific article published on 11 August 2020

Mechanism of C-Terminal Fragments of Amyloid β-Protein as Aβ Inhibitors: Do C-Terminal Interactions Play a Key Role in Their Inhibitory Activity?

scientific article published on 6 October 2015

Molecular design of self-coacervation phenomena in block polyampholytes

scientific article published on 04 April 2019

Molecular structures of quiescently grown and brain-derived polymorphic fibrils of the Alzheimer amyloid abeta9-40 peptide: a comparison to agitated fibrils

scientific article

Molecularly Smooth Self-Assembled Monolayer for High-Mobility Organic Field-Effect Transistors

scientific article published on 27 September 2016

Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics

scientific article published on 02 February 2021

Mutual Exclusion of Urea and Trimethylamine N-Oxide from Amino Acids in Mixed Solvent Environment

scientific article published on 28 January 2015

Narrow equilibrium window for complex coacervation of tau and RNA under cellular conditions

scientific article published on 05 April 2019

New Sections for JPC A/ B/ C.

scientific article published in March 2018

New Sections for JPC A/B/C

scientific article published on 01 March 2018

New Sections for JPC A/B/C

New insights into the mechanism of Alzheimer amyloid-beta fibrillogenesis inhibition by N-methylated peptides

scientific article

Not Physical Chemistry (in the Eyes of the Journal of Physical Chemistry).

scientific article published in November 2017

Not Physical Chemistry (in the Eyes of the Journal of Physical Chemistry).

scientific article

Oligomers of the prion protein fragment 106-126 are likely assembled from beta-hairpins in solution, and methionine oxidation inhibits assembly without altering the peptide's monomeric conformation

scientific article published in January 2010

On the origin of the stronger binding of PIB over thioflavin T to protofibrils of the Alzheimer amyloid-β peptide: a molecular dynamics study.

scientific article

On the origins of the weak folding cooperativity of a designed ββα ultrafast protein FSD-1.

scientific article

Opposing Effects of Cucurbit[7]uril and 1,2,3,4,6-Penta-O-galloyl-β-d-glucopyranose on Amyloid β25-35 Assembly.

scientific article published on 2 December 2015

Overhauser dynamic nuclear polarization and molecular dynamics simulations using pyrroline and piperidine ring nitroxide radicals.

scientific article

Phospholipid Chain Interactions with Cholesterol Drive Domain Formation in Lipid Membranes.

scientific article published in June 2018

Posttransition state desolvation of the hydrophobic core of the src-SH3 protein domain

scientific article

Probing the folding free energy landscape of the Src-SH3 protein domain

scientific article

Probing the structural hierarchy and energy landscape of an RNA T-loop hairpin

scientific article

Protein Stability in TMAO and Mixed Urea-TMAO Solutions

scientific article published on 04 June 2020

Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency

scientific article published on February 7, 2013

Reconciling theories of chaperonin accelerated folding with experimental evidence

scientific article published on 23 October 2009

Reconstruction of the src-SH3 protein domain transition state ensemble using multiscale molecular dynamics simulations

scientific article

Regulation and aggregation of intrinsically disordered peptides

scientific article

Relative stability of de novo four–helix bundle proteins: Insights from coarse grained molecular simulations

scientific article published on March 30, 2011

Resveratrol Inhibits the Formation of Multiple-Layered β-Sheet Oligomers of the Human Islet Amyloid Polypeptide Segment 22–27

scientific article published on March 16, 2011

Role of the familial Dutch mutation E22Q in the folding and aggregation of the 15-28 fragment of the Alzheimer amyloid-beta protein.

scholarly article

Role of water in mediating the assembly of Alzheimer amyloid-beta Abeta16-22 protofilaments

scientific article published on 29 July 2008

Role of β-hairpin formation in aggregation: the self-assembly of the amyloid-β(25-35) peptide.

scientific article

Self-assembly of beta-sheet forming peptides into chiral fibrillar aggregates

scientific article published in June 2007

Self-assembly of peptides into a beta-barrel motif

scientific article

Sequence periodicity and secondary structure propensity in model proteins.

scientific article

Signature of an aggregation-prone conformation of tau.

scientific article published on 17 March 2017

Significant Performance Enhancement of Polymer Resins by Bioinspired Dynamic Bonding

scientific article published on 18 August 2017

Simulating Biomolecules: Festschrift to commemorate the 60th birthday of Charles L. Brooks III.

scientific article

Simulations Pave the Way for Exploring New Frontiers in the Biological Sciences

scientific article

Simulations of Protein Aggregation: Insights from Atomistic and Coarse-Grained Models

scientific article published on 19 May 2014

Simulations of disordered proteins and systems with conformational heterogeneity

scientific article published on 15 December 2016

Small ion effects on self-coacervation phenomena in block polyampholytes

scientific article published on 01 July 2019

Stability of a protein tethered to a surface

scientific article

Structural diversity of dimers of the Alzheimer amyloid-beta(25-35) peptide and polymorphism of the resulting fibrils.

scientific article published on 11 March 2010

Structural similarities and differences between amyloidogenic and non-amyloidogenic islet amyloid polypeptide (IAPP) sequences and implications for the dual physiological and pathological activities of these peptides

scientific article

Structure of the 21-30 fragment of amyloid beta-protein.

scientific article published in June 2006

Studying the Early Stages of Protein Aggregation Using Replica Exchange Molecular Dynamics Simulations

scientific article published in January 2016

Surface force measurements and simulations of mussel-derived peptide adhesives on wet organic surfaces.

scientific article published on 28 March 2016

Symptom Assessment for a Palliative Care Approach in People With Dementia Admitted to Acute Hospitals: Results From a National Audit.

scientific article published on 4 June 2015

Systematic derivation of implicit solvent models for the study of polymer collapse

scientific article published on 25 February 2017

Tau Aggregation Propensity Engrained in Its Solution State.

scientific article

Tau assembly: the dominant role of PHF6 (VQIVYK) in microtubule binding region repeat R3.

scientific article published on 24 March 2015

Temperature dependence of the free energy landscape of the src-SH3 protein domain

scientific article

Terminal capping of an amyloidogenic Tau fragment modulates its fibrillation propensity

scientific article published on 20 August 2020

The ADD Force Field for Sugars and Polyols: Predicting the Additivity of Protein-Osmolyte Interaction

scientific article published on 11 August 2020

The Classifying Autoencoder: Gaining Insight into Amyloid Assembly of Peptides and Proteins

scientific article published on 13 June 2019

The GA-minor submotif as a case study of RNA modularity, prediction, and design.

scientific article published on February 2013

The JPC Periodic Table

scientific article published on 01 July 2019

The JPC Periodic Table

article by George C. Schatz et al published 1 July 2019 in Journal of Physical Chemistry A

The JPC Periodic Table

scientific article published on 18 July 2019

The JPC Periodic Table

The Mitochondrial Peptide Humanin Targets but Does Not Denature Amyloid Oligomers in Type II Diabetes

scientific article published on 28 August 2019

The Right Angle (RA) Motif: A Prevalent Ribosomal RNA Structural Pattern Found in Group I Introns

scientific article published on September 18, 2012

The amyloid formation mechanism in human IAPP: dimers have β-strand monomer-monomer interfaces

scientific article

The binding of thioflavin T and its neutral analog BTA-1 to protofibrils of the Alzheimer's disease Abeta(16-22) peptide probed by molecular dynamics simulations

scientific article published on 07 October 2008

The effect of surface tethering on the folding of the src-SH3 protein domain

scientific article

The influence of different treatments of electrostatic interactions on the thermodynamics of folding of peptides.

scientific article published in November 2005

The linker between the dimerization and catalytic domains of the CheA histidine kinase propagates changes in structure and dynamics that are important for enzymatic activity

scientific article published on 28 January 2014

The physics of the interactions governing folding and association of proteins

scientific article

The proline-rich domain promotes Tau liquid-liquid phase separation in cells

scientific article published on 01 November 2020

The structure of Abeta42 C-terminal fragments probed by a combined experimental and theoretical study

scientific article published on 23 January 2009

The structure of the Alzheimer amyloid beta 10-35 peptide probed through replica-exchange molecular dynamics simulations in explicit solvent.

scientific article published on 10 November 2006

To What Extent Does Surface Hydrophobicity Dictate Peptide Folding and Stability near Surfaces?

scientific article

Transmission Coefficients, Committors, and Solvent Coordinates in Ion-Pair Dissociation

scientific article published in February 2014

Trimethylamine N-oxide Counteracts Urea Denaturation by Inhibiting Protein-Urea Preferential Interaction.

scientific article published on 7 December 2017

Trp-Cage Folding on Organic Surfaces

scientific article published on 24 July 2015

Update to Our Reader, Reviewer, and Author Communities-April 2020

scientific article published on 22 April 2020

Update to Our Reader, Reviewer, and Author Communities-April 2020

scientific article published on 23 April 2020

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists

scientific article

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists

scientific article published on 01 November 2017

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists.

scientific article published in November 2017

What determines the structure and stability of KFFE monomers, dimers, and protofibrils?

scientific article published on February 2009

Why Did You Accept My Paper?

scientific article published on 01 July 2014

Young Scientists Virtual Special Issue

scientific article published on 01 August 2019

Young Scientists Virtual Special Issue

Young Scientists Virtual Special Issue

scientific article published on 29 August 2019

β-sheet propensity controls the kinetic pathways and morphologies of seeded peptide aggregation

scientific article published on October 14, 2012