Publications
Filters: Author is Shell, M Scott [Clear All Filters]
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2013. Multiscale modeling with smoothed dissipative particle dynamics. The Journal of chemical physics. 138:234105.
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2015. Entropic (de) stabilization of surface-bound peptides conjugated with polymers. The Journal of Chemical Physics. 143:243103.
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2015. Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics. The Journal of Chemical Physics. 142:044101.
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2016. Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics. Journal of Chemical Physics. 144(8):8.
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2017. Unraveling Hydrophobic Interactions at the Molecular Scale Using Force Spectroscopy and Molecular Dynamics Simulations. ACS nano. 11:2586–2597.
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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.
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2019. A hybrid, bottom-up, structurally accurate, G o\=-like coarse-grained protein model. The Journal of chemical physics. 151:044111.
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2020. End-to-End Distance Probability Distributions of Dilute Poly (ethylene oxide) in Aqueous Solution. Journal of the American Chemical Society.
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2020. Learning composition-transferable coarse-grained models: Designing external potential ensembles to maximize thermodynamic information. The Journal of Chemical Physics. 153:154116.
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2021. A microcanonical approach to temperature-transferable coarse-grained models using the relative entropy. The Journal of Chemical Physics. 155:094102.
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2021. Molecularly Informed Field Theories from Bottom-up Coarse-Graining. ACS Macro Letters. 10:576–583.
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2021. Quantifying Polypeptoid Conformational Landscapes through Integrated Experiment and Simulation. Macromolecules.
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2022. Sequence Modulates Polypeptoid Hydration Water Structure and Dynamics. Biomacromolecules.