Joan-Emma Shea

发表

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, J. Cheminformatics.

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

Bin Song, Joan-Emma Shea, Valeria Molinero, 2017, J. Comput. Chem..

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

Jonathan D. Hirst, Joan-Emma Shea, Wonpil Im, 2017, J. Comput. Chem..

Confronting Racism in Chemistry Journals

Sharon Hammes-Schiffer, Sébastien Lecommandoux, Joan-Emma Shea, 2020, J. Chem. Inf. Model..

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

Joan-Emma Shea, J. Shea, 2014, The journal of physical chemistry letters.

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

Joan-Emma Shea, Alex Morriss-Andrews, J. Shea, 2014, The journal of physical chemistry letters.

TiReX: Replica-exchange molecular dynamics using Tinker

Sotiria Lampoudi, Joan-Emma Shea, Evgeni S. Penev, 2009, Comput. Phys. Commun..

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

Joan-Emma Shea, 2020, The journal of physical chemistry. B.

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

Joan-Emma Shea, Nathaniel Charest, Michael Tro, 2020, The journal of physical chemistry. B.

Joan-Emma Shea, Chun Wu, Chun Wu, 2013, PLoS Comput. Biol..

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

Sébastien Lecommandoux, Harry A. Atwater, Kenneth M. Merz, 2020, Journal of Chemical Information and Modeling.

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

Joan-Emma Shea, 2020 .

On the Origins of the Weak Folding Cooperativity of a Designed ββα Ultrafast Protein FSD-1

Joan-Emma Shea, Chun Wu, Chun Wu, 2010, PLoS Comput. Biol..

The Next Generation Research Grid: A Path Forward: Final Report

Gerhard Klimeck, B. Montgomery Pettitt, Roscoe Giles, 2008 .

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

Joan-Emma Shea, Baron Peters, Ryan Gotchy Mullen, 2015, Journal of chemical theory and computation.

Molecular Structures of Quiescently Grown and Brain-Derived Polymorphic Fibrils of the Alzheimer Amyloid Aβ9-40 Peptide: A Comparison to Agitated Fibrils

Joan-Emma Shea, Chun Wu, Michael T. Bowers, 2010, PLoS Comput. Biol..

Signature of an aggregation-prone conformation of tau

Pritam Ganguly, Joan-Emma Shea, Jack H. Freed, 2017, Scientific Reports.

Editorial for January 2019 for JPC A/B/C.

George C Schatz, Joan-Emma Shea, Anne B McCoy, 2011, Journal of Physical Chemistry B.

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

Joan-Emma Shea, Friederike Schmid, Benoît Roux, 2020, The journal of physical chemistry. B.

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

Joan-Emma Shea, Nathaniel Charest, Michael T Bowers, 2019, The journal of physical chemistry. B.

Why Did You Accept My Paper?

George C Schatz, Joan-Emma Shea, Prashant V Kamat, 2014, The journal of physical chemistry letters.

Evolving Sections of The Journal of Physical Chemistry to Reflect an Ever-Changing Field

T. Daniel Crawford, Gregory V. Hartland, Joan-Emma Shea, 2021 .

Physics-based computational and theoretical approaches to intrinsically disordered proteins.

Joan-Emma Shea, Robert B Best, Jeetain Mittal, 2021, Current opinion in structural biology.

Sequence periodicity and secondary structure propensity in model proteins

Joan-Emma Shea, J. Shea, G. Bellesia, 2010, Protein science : a publication of the Protein Society.

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

Joan-Emma Shea, Peter G Bolhuis, Baron Peters, 2013, The Journal of chemical physics.

Coarse-grained models for protein aggregation.

Joan-Emma Shea, Chun Wu, Chun Wu, 2011, Current opinion in structural biology.

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

Joan-Emma Shea, Baron Peters, Ryan Gotchy Mullen, 2014, Journal of chemical theory and computation.

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

Joan-Emma Shea, J. Shea, G. Bellesia, 2007 .

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

Joan-Emma Shea, Andrij Baumketner, A. Baumketner, 2007, Journal of molecular biology.

Effects of Solvent on the Structure of the Alzheimer Amyloid-β(25–35) Peptide

Joan-Emma Shea, Guanghong Wei, Guanghong Wei, 2006 .

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

Joan-Emma Shea, J. Shea, L. Larini, 2012, Biophysical journal.

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

Joan-Emma Shea, Guanghong Wei, Guanghong Wei, 2010, Physical chemistry chemical physics : PCCP.

Reconciling theories of chaperonin accelerated folding with experimental evidence

Joan-Emma Shea, Andrew I. Jewett, J. Shea, 2009, Cellular and Molecular Life Sciences.

The Thermodynamics of Folding of a β Hairpin Peptide Probed Through Replica Exchange Molecular Dynamics Simulations

Joan-Emma Shea, Andrij Baumketner, A. Baumketner, 2006 .

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.

Joan-Emma Shea, Chun Wu, Michael T. Bowers, 2010, Journal of the American Chemical Society.

Self-assembly of peptides into a beta-barrel motif.

Joan-Emma Shea, Miriam Friedel, J. Shea, 2004, The Journal of chemical physics.

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

Joan-Emma Shea, Chun Wu, Michael T. Bowers, 2009, Journal of the American Chemical Society.

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

Joan-Emma Shea, Andrij Baumketner, A. Baumketner, 2008, Proceedings of the National Academy of Sciences.

Simulations of disordered proteins and systems with conformational heterogeneity.

Joan-Emma Shea, J. Shea, Z. Levine, 2017, Current opinion in structural biology.

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

Joan-Emma Shea, Chun Wu, Gal Bitan, 2009, Journal of molecular biology.

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

Joan-Emma Shea, Chun Wu, Michael T Bowers, 2011, Biophysical journal.

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

Joan-Emma Shea, Charles L Brooks, J. Onuchic, 2002, Proceedings of the National Academy of Sciences of the United States of America.

Effect of beta-sheet propensity on peptide aggregation.

Joan-Emma Shea, J. Shea, G. Bellesia, 2009, The Journal of chemical physics.

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

Joan-Emma Shea, J. Shea, L. Larini, 2012, The journal of physical chemistry. B.

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

Joan-Emma Shea, Chun Wu, Frederick W. Dahlquist, 2012, Journal of the American Chemical Society.

Diversity of kinetic pathways in amyloid fibril formation.

Joan-Emma Shea, J. Shea, G. Bellesia, 2009, The Journal of chemical physics.

Interactions between Amyloid-β and Tau Fragments Promote Aberrant Aggregates: Implications for Amyloid Toxicity

Joan-Emma Shea, Ali Chamas, Michael T. Bowers, 2014, The journal of physical chemistry. B.

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

Joan-Emma Shea, Zhuoyun Zhuang, J. Shea, 2009, Physical biology.

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

Joan-Emma Shea, Giovanni Bellesia, 2007, The Journal of chemical physics.

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

Joan-Emma Shea, Chun Wu, Michael T Bowers, 2011, Journal of the American Chemical Society.

Moltemplate a Coarse-Grained Model Assembly Tool

Joan-Emma Shea, Andrew I. Jewett, Zhuoyun Zhuang, 2013 .

Effects of surface interactions on peptide aggregate morphology.

Joan-Emma Shea, Alex Morriss-Andrews, J. Shea, 2011, The Journal of chemical physics.

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

Joan-Emma Shea, Andrij Baumketner, 2006, Journal of molecular biology.

Self-assembly of peptides into a β-barrel motif

Joan-Emma Shea, Miriam Friedel, J. Shea, 2004 .

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

Joan-Emma Shea, Alex Morriss-Andrews, J. Shea, 2012, The Journal of chemical physics.

Resveratrol inhibits the formation of multiple-layered β-sheet oligomers of the human islet amyloid polypeptide segment 22-27.

Joan-Emma Shea, Yuguang Mu, Ping Jiang, 2011, Biophysical journal.

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

Joan-Emma Shea, Miriam Friedel, J. Shea, 2005, The Journal of chemical physics.

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.

Joan-Emma Shea, Junichi Higo, Narutoshi Kamiya, 2007, The journal of physical chemistry. B.

Computational studies of protein aggregation: methods and applications.

Joan-Emma Shea, Alex Morriss-Andrews, J. Shea, 2015, Annual review of physical chemistry.

Fokker-Planck equation and non-linear hydrodynamic equations of a system of several Brownian particles in a non-equilibrium bath

Joan-Emma Shea, Irwin Oppenheim, I. Oppenheim, 1997 .

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

Joan-Emma Shea, Guanghong Wei, Guanghong Wei, 2006, Biophysical journal.

Folding Landscapes of the Alzheimer Amyloid-β(12-28) Peptide

Joan-Emma Shea, Andrij Baumketner, A. Baumketner, 2006 .

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

Joan-Emma Shea, Alex Morriss-Andrews, J. Shea, 2014, The journal of physical chemistry. B.

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

Feng Ding, Joan-Emma Shea, Eugene I Shakhnovich, 2005, Journal of molecular biology.

Effects of confinement and crowding on the thermodynamics and kinetics of folding of a minimalist β-barrel protein

Joan-Emma Shea, Miriam Friedel, Daniel J. Sheeler, 2003 .