| 1 |
Statistical Inference of Transport Mechanisms and Long Time Scale Behavior from Time Series of Solute Trajectories in Nanostructured Membranes
Coscia BJ, Calderon CP, Shirts MR
Journal of Physical Chemistry B, 124(37), 8110, 2020 |
| 2 |
Histogram-Free Reweighting with Grand Canonical Monte Carlo: Post-simulation Optimization of Non-bonded Potentials for Phase Equilibria
Messerly RA, Barhaghi MS, Potoff JJ, Shirts MR
Journal of Chemical and Engineering Data, 64(9), 3701, 2019 |
| 3 |
Understanding the Nanoscale Structure of Inverted Hexagonal Phase Lyotropic Liquid Crystal Polymer Membranes
Coscia BJ, Yelk J, Glaser MA, Gin DL, Feng XD, Shirts MR
Journal of Physical Chemistry B, 123(1), 289, 2019 |
| 4 |
Chemically Selective Transport in a Cross-Linked H-II Phase Lyotropic Liquid Crystal Membrane
Coscia BJ, Shirts MR
Journal of Physical Chemistry B, 123(29), 6314, 2019 |
| 5 |
Effects of protein properties on adsorption and transport in polymer-grafted ion exchangers: A multiscale modeling study
Basconi JE, Carta G, Shirts MR
AIChE Journal, 63(10), 4564, 2017 |
| 6 |
Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database
Matos GDR, Kyu DY, Loeffler HH, Chodera JD, Shirts MR, Mobley DL
Journal of Chemical and Engineering Data, 62(5), 1559, 2017 |
| 7 |
Identifying Differences and Similarities in Static and Dynamic Contact Angles between Nanoscale and Microscale Textured Surfaces Using Molecular Dynamics Simulations
Slovin MR, Shirts MR
Langmuir, 31(29), 7980, 2015 |
| 8 |
Effects of Polymer Graft Properties on Protein Adsorption and Transport in Ion Exchange Chromatography: A Multiscale Modeling Study
Basconi JE, Carta G, Shirts MR
Langmuir, 31(14), 4176, 2015 |
| 9 |
Multiscale Modeling of Protein Adsorption and Transport in Macroporous and Polymer-Grafted Ion Exchangers
Basconi JE, Carta G, Shirts MR
AIChE Journal, 60(11), 3888, 2014 |
| 10 |
Thermodynamics of Coupled Protein Adsorption and Stability Using Hybrid Monte Carlo Simulations
Zhong ED, Shirts MR
Langmuir, 30(17), 4952, 2014 |
