Publications
Filters: Author is Shea, Joan-Emma [Clear All Filters]
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2015. Trp-Cage Folding on Organic Surfaces. The Journal of Physical Chemistry B. 119:10417–10425.
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2014. Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation. Journal of Chemical Theory and Computation.
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2015. To what extent does surface hydrophobicity dictate peptide folding and stability near surfaces? Langmuir. 31(44):12223–12230.
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2020. Terminal capping of an amyloidogenic Tau fragment modulates its fibrillation propensity. The Journal of Physical Chemistry B.
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2015. Tau Assembly: The Dominant Role of PHF6 (VQIVYK) in Microtubule Binding Region Repeat R3. The Journal of Physical Chemistry B. 119:4582–4593.
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2016. Surface force measurements and simulations of mussel-derived peptide adhesives on wet organic surfaces. Proceedings of the National Academy of Sciences. :201603065.
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2013. 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. PLoS computational biology. 9:e1003211.
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2019. Small ion effects on self-coacervation phenomena in block polyampholytes. The Journal of chemical physics. 151:034904.
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2014. Simulations of Protein Aggregation: Insights from Atomistic and Coarse-Grained Models. The Journal of Physical Chemistry Letters.
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2017. Simulations of disordered proteins and systems with conformational heterogeneity. Current Opinion in Structural Biology. 43:95–103.
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2017. Signature of an aggregation-prone conformation of tau. Scientific Reports. 7:44739.
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2015. Regulation and aggregation of intrinsically disordered peptides. Proceedings of the National Academy of Sciences. 112:2758–2763.
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2020. Protein Stability in TMAO and Mixed Urea-TMAO Solutions. The Journal of Physical Chemistry B.
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2015. Opposing Effects of Cucurbit [7] uril and 1, 2, 3, 4, 6-Penta-O-galloyl-$\beta$-d-glucopyranose on Amyloid $\beta$25–35 Assembly. ACS chemical neuroscience.
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2019. Narrow equilibrium window for complex coacervation of tau and RNA under cellular conditions. Elife. 8:e42571.
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2015. Mutual Exclusion of Urea and Trimethylamine N-oxide from Amino Acids in Mixed Solvent Environment. The Journal of Physical Chemistry Letters. 6:581–585.
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2016. Molecularly Smooth Self-Assembled Monolayer for High-Mobility Organic Field-Effect Transistors. Nano Letters. 16(10):6709-6715.
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2019. Molecular design of self-coacervation phenomena in block polyampholytes. Proceedings of the National Academy of Sciences. 116:8224–8232.
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2019. The Mitochondrial Peptide Humanin Targets, but does not Denature Amyloid Oligomers in Type II Diabetes. Journal of the American Chemical Society.
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2016. Mechanism of C-Terminal Fragments of Amyloid $\beta$-Protein as A$\beta$ Inhibitors: Do C-Terminal Interactions Play a Key Role in Their Inhibitory Activity? Journal of Physical Chemistry B. 120(8):1615-1623.
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2014. 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. Biochemistry. 53:855–861.
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2020. Latent Models of Molecular Dynamics Data: Automatic Order Parameter Generation for Peptide Fibrillization. The Journal of Physical Chemistry B. 124:8012–8022.
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2015. A kMC-MD method with generalized move-sets for the simulation of folding of $\alpha$-helical and $\beta$-stranded peptides. The Journal of chemical physics. 142:144903.
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2013. Ion Mobility Spectrometry Reveals the Mechanism of Amyloid Formation of A beta (25–35) and Its Modulation by Inhibitors at the Molecular Level: Epigallocatechin Gallate and Scyllo-inositol. Journal of the American Chemical Society. 135:16926–16937.