Publications

Filters: Author is Shell, M Scott  [Clear All Filters]
Journal Article
Stock P, Monroe JI, Utzig T, Smith DJ, M Shell S, Valtiner M.  2017.  Unraveling Hydrophobic Interactions at the Molecular Scale Using Force Spectroscopy and Molecular Dynamics Simulations. ACS nano. 11:2586–2597.
Jiao S, DeStefano A, Monroe JI, Barry M, Sherck N, Casey T, Segalman RA, Han S, M Shell S.  2021.  Quantifying Polypeptoid Conformational Landscapes through Integrated Experiment and Simulation. Macromolecules.
Petsev ND, L Leal G, M Shell S.  2016.  Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics. Journal of Chemical Physics. 144(8):8.
Kulkarni PM, Fu C-C, M Shell S, L Leal G.  2013.  Multiscale modeling with smoothed dissipative particle dynamics. The Journal of chemical physics. 138:234105.
Sherck N, Shen K, Nguyen M, Yoo B, Köhler S, Speros JC, Delaney KT, M Shell S, Fredrickson GH.  2021.  Molecularly Informed Field Theories from Bottom-up Coarse-Graining. ACS Macro Letters. 10:576–583.
Pretti E, M Shell S.  2021.  A microcanonical approach to temperature-transferable coarse-grained models using the relative entropy. The Journal of Chemical Physics. 155:094102.
Shen K, Sherck N, Nguyen M, Yoo B, Köhler S, Speros J, Delaney KT, Fredrickson GH, M Shell S.  2020.  Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information. The Journal of Chemical Physics. 153:154116.
Petsev ND, L Leal G, M Shell S.  2015.  Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics. The Journal of Chemical Physics. 142:044101.
Sanyal T, Mittal J, M Shell S.  2019.  A hybrid, bottom-up, structurally accurate, G o\=-like coarse-grained protein model. The Journal of chemical physics. 151:044111.
Carmichael SP, M Shell S.  2015.  Entropic (de) stabilization of surface-bound peptides conjugated with polymers. The Journal of Chemical Physics. 143:243103.
Sherck N, Webber T, Brown DRobinson, Keller T, Barry M, DeStefano A, Jiao S, Segalman RA, Fredrickson GH, M Shell S et al..  2020.  End-to-End Distance Probability Distributions of Dilute Poly (ethylene oxide) in Aqueous Solution. Journal of the American Chemical Society.
Monroe JI, M Shell S.  2019.  Decoding signatures of structure, bulk thermodynamics, and solvation in three-body angle distributions of rigid water models. The Journal of chemical physics. 151:094501.