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Physical Review Letters|October 16, 2020
Universal Gas Adsorption Mechanism for Flat Nanobubble MorphologiesNikolai D Petsev, L Gary Leal, M Scott Shell
The Journal of Chemical Physics|March 3, 2016
Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamicsNikolai D Petsev, L Gary Leal, M Scott Shell
The Journal of Chemical Physics|December 24, 2017
Coupling discrete and continuum concentration particle models for multiscale and hybrid molecular-continuum simulationsNikolai D Petsev, L Gary Leal, M Scott Shell
Plos Computational Biology|February 7, 2009
Predicting peptide structures in native proteins from physical simulations of fragmentsVincent A Voelz, M Scott Shell, Ken A Dill
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics|August 16, 2013
Dynamic equilibrium explanation for nanobubbles' unusual temperature and saturation dependenceNikolai D Petsev, M Scott Shell, L Gary Leal
Journal of Chemical Theory and Computation|October 27, 2020
An Information-Theory-Based Approach for Optimal Model Reduction of BiomoleculesMarco Giulini, Roberto Menichetti, M Scott Shell, et al.
The Journal of Chemical Physics|February 2, 2015
Hybrid molecular-continuum simulations using smoothed dissipative particle dynamicsNikolai D Petsev, L Gary Leal, M Scott Shell
The Journal of Chemical Physics|April 27, 2023
Leveraging uncertainty estimates and derivative information in Gaussian process regression for efficient collection and use of molecular simulation dataJacob I Monroe, William P Krekelberg, Austin McDannald, et al.
Proceedings of the National Academy of Sciences of the United States of America|May 26, 2026
amyloid-predict and LLPS-predict: Predicting phase separation propensities in the intrinsically disordered proteomeSamuel Lobo, Leif Griem, M Scott Shell, et al.
Biorxiv : the Preprint Server for Biology|June 22, 2026
Context-Aware Hydrophobicity Modeling: HydroMap and FastHydroMapSamuel Lobo, Saeed Najafi, Joan-Emma Shea, et al.
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