Publications
Filters: Author is Shea, Joan-Emma [Clear All Filters]
Double Resolution Model for Studying TMAO/Water Effective Interactions. The Journal of Physical Chemistry B. 117:13268–13277.
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2013. Effects of pH and Charge State on Peptide Assembly: the YVIFL Model System. Journal of Physical Chemistry B. 117(13):10768.
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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.
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2013. .
2013. A Coarse-Grained Model for Peptide Aggregation on a Membrane Surface. The Journal of Physical Chemistry B.
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2014. Communication: An existence test for dividing surfaces without recrossing. The Journal of Chemical Physics. 140:041104.
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2014. Defining the Molecular Basis of Amyloid Inhibitors: Human Islet Amyloid Polypeptide-Insulin Interactions. Journal of the American Chemical Society.
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2014. Determination of Biomembrane Bending Moduli in Fully Atomistic Simulations. Journal of the American Chemical Society. 136:13582–13585.
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2014. How water layers on graphene affect folding and adsorption of TrpZip2. The Journal of Chemical Physics. 141:22D511.
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2014. A hybrid MD-kMC algorithm for folding proteins in explicit solvent. Physical Chemistry Chemical Physics.
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2014. Interactions between Amyloid-$\beta$ and Tau Fragments Promote Aberrant Aggregates: Implications for Amyloid Toxicity. The Journal of Physical Chemistry B. 118:11220–11230.
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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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2014. Simulations of Protein Aggregation: Insights from Atomistic and Coarse-Grained Models. The Journal of Physical Chemistry Letters.
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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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2014. Catechol and HCl Adsorption on TiO2 (110) in Vacuum and at the Water–TiO2 Interface. The journal of physical chemistry letters. 6:2277–2281.
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2015. Computational Studies of Protein Aggregation: Methods and Applications. Annual review of physical chemistry. 66:643–666.
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2015. Easy Transition Path Sampling Methods: Flexible Length Aimless Shooting and Permutation Shooting. Journal of Chemical Theory and Computation.
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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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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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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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2015. Regulation and aggregation of intrinsically disordered peptides. Proceedings of the National Academy of Sciences. 112:2758–2763.
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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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2015. To what extent does surface hydrophobicity dictate peptide folding and stability near surfaces? Langmuir. 31(44):12223–12230.
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2015. Trp-Cage Folding on Organic Surfaces. The Journal of Physical Chemistry B. 119:10417–10425.
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2015. Aggregation of Chameleon Peptides: Implications of $\alpha$-Helicity in Fibril Formation. Journal of Physical Chemistry B. 120(26):5874-5883.
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2016.