Publications

Filters: Author is Shea, Joan-Emma  [Clear All Filters]
2014
Morriss-Andrews A, Brown FLeon Halet, Shea J-E.  2014.  A Coarse-Grained Model for Peptide Aggregation on a Membrane Surface. The Journal of Physical Chemistry B.
Mullen RGotchy, Shea J-E, Peters B.  2014.  Communication: An existence test for dividing surfaces without recrossing. The Journal of Chemical Physics. 140:041104.
Susa AC, Wu C, Bernstein SL, Dupuis NF, Wang H, Raleigh DP, Shea J-E, Bowers MT.  2014.  Defining the Molecular Basis of Amyloid Inhibitors: Human Islet Amyloid Polypeptide-Insulin Interactions. Journal of the American Chemical Society.
Levine ZA, Venable RM, Watson MC, Lerner MG, Shea J-E, Pastor RW, Brown FLH.  2014.  Determination of Biomembrane Bending Moduli in Fully Atomistic Simulations. Journal of the American Chemical Society. 136:13582–13585.
Peter EK, Agarwal M, Kim B, Pivkin IV, Shea J-E.  2014.  How water layers on graphene affect folding and adsorption of TrpZip2. The Journal of Chemical Physics. 141:22D511.
Shea J-E, Peter EKarl.  2014.  A hybrid MD-kMC algorithm for folding proteins in explicit solvent. Physical Chemistry Chemical Physics.
Do TD, Economou NJ, Chamas A, Buratto SK, Shea J-E, Bowers MT.  2014.  Interactions between Amyloid-$\beta$ and Tau Fragments Promote Aberrant Aggregates: Implications for Amyloid Toxicity. The Journal of Physical Chemistry B. 118:11220–11230.
Wang X, Vallurupalli P, Vu A, Lee K, Sun S, Bai W-J, Wu C, Zhou H, Shea J-E, Kay LE et al..  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.
Morriss-Andrews A, Shea J-E.  2014.  Simulations of Protein Aggregation: Insights from Atomistic and Coarse-Grained Models. The Journal of Physical Chemistry Letters.
Mullen RGotchy, Shea J-E, Peters B.  2014.  Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation. Journal of Chemical Theory and Computation.
2015
Kristoffersen HH, Shea J-E, Metiu H.  2015.  Catechol and HCl Adsorption on TiO2 (110) in Vacuum and at the Water–TiO2 Interface. The journal of physical chemistry letters. 6:2277–2281.
Morriss-Andrews A, Shea J-E.  2015.  Computational Studies of Protein Aggregation: Methods and Applications. Annual review of physical chemistry. 66:643–666.
Mullen RGotchy, Shea J-E, Peters B.  2015.  Easy Transition Path Sampling Methods: Flexible Length Aimless Shooting and Permutation Shooting. Journal of Chemical Theory and Computation.
Peter EK, Pivkin IV, Shea J-E.  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.
Ganguly P, Hajari T, Shea J-E, van der Vegt NFA.  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.
de Almeida NEC, Do TD, Tro M, LaPointe NE, Feinstein SC, Shea J-E, Bowers MT.  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.
Levine ZA, Larini L, LaPointe NE, Feinstein SC, Shea J-E.  2015.  Regulation and aggregation of intrinsically disordered peptides. Proceedings of the National Academy of Sciences. 112:2758–2763.
Ganguly P, Do TD, Larini L, LaPointe NE, Sercel AJ, Shade MF, Feinstein SC, Bowers MT, Shea J-E.  2015.  Tau Assembly: The Dominant Role of PHF6 (VQIVYK) in Microtubule Binding Region Repeat R3. The Journal of Physical Chemistry B. 119:4582–4593.
Zerze GH, Mullen RGotchy, Levine ZA, Shea J-E, Mittal J.  2015.  To what extent does surface hydrophobicity dictate peptide folding and stability near surfaces? Langmuir. 31(44):12223–12230.
Levine ZA, Fischer SA, Shea J-E, Pfaendtner J.  2015.  Trp-Cage Folding on Organic Surfaces. The Journal of Physical Chemistry B. 119:10417–10425.

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