Shell MS - Search Results

1

Electric double-layer structure in primitive model electrolytes: comparing molecular dynamics with local-density approximations.

Giera B, Henson N, Kober EM, Shell MS, Squires TM. Giera B, et al. Among authors: shell ms. Langmuir. 2015 Mar 24;31(11):3553-62. doi: 10.1021/la5048936. Epub 2015 Mar 10. Langmuir. 2015. PMID: 25723189 Free article.

2

Model-free test of local-density mean-field behavior in electric double layers.

Giera B, Henson N, Kober EM, Squires TM, Shell MS. Giera B, et al. Among authors: shell ms. Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Jul;88(1):011301. doi: 10.1103/PhysRevE.88.011301. Epub 2013 Jul 29. Phys Rev E Stat Nonlin Soft Matter Phys. 2013. PMID: 23944407 Free article.

3

Relationships between Water's Structure and Solute Affinity at Polypeptoid Brush Surfaces.

Jiao S, Robinson Brown DC, Shell MS. Jiao S, et al. Among authors: shell ms. Langmuir. 2024 Jan 9;40(1):761-771. doi: 10.1021/acs.langmuir.3c02971. Epub 2023 Dec 20. Langmuir. 2024. PMID: 38118078

4

Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation.

Sanyal T, Shell MS. Sanyal T, et al. Among authors: shell ms. J Chem Phys. 2016 Jul 21;145(3):034109. doi: 10.1063/1.4958629. J Chem Phys. 2016. PMID: 27448876

5

Unraveling Hydrophobic Interactions at the Molecular Scale Using Force Spectroscopy and Molecular Dynamics Simulations.

Stock P, Monroe JI, Utzig T, Smith DJ, Shell MS, Valtiner M. Stock P, et al. Among authors: shell ms. ACS Nano. 2017 Mar 28;11(3):2586-2597. doi: 10.1021/acsnano.6b06360. Epub 2017 Mar 13. ACS Nano. 2017. PMID: 28267918

6

Length-scale crossover of the hydrophobic interaction in a coarse-grained water model.

Chaimovich A, Shell MS. Chaimovich A, et al. Among authors: shell ms. Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Nov;88(5):052313. doi: 10.1103/PhysRevE.88.052313. Epub 2013 Nov 21. Phys Rev E Stat Nonlin Soft Matter Phys. 2013. PMID: 24329270

7

Hybrid molecular-continuum simulations using smoothed dissipative particle dynamics.

Petsev ND, Leal LG, Shell MS. Petsev ND, et al. Among authors: shell ms. J Chem Phys. 2015 Jan 28;142(4):044101. doi: 10.1063/1.4905720. J Chem Phys. 2015. PMID: 25637963 Free PMC article.

8

Convergence and Heterogeneity in Peptide Folding with Replica Exchange Molecular Dynamics.

Lin E, Shell MS. Lin E, et al. Among authors: shell ms. J Chem Theory Comput. 2009 Aug 11;5(8):2062-73. doi: 10.1021/ct900119n. Epub 2009 Jul 24. J Chem Theory Comput. 2009. PMID: 26613148

9

Transferable Coarse-Grained Models of Liquid-Liquid Equilibrium Using Local Density Potentials Optimized with the Relative Entropy.

Sanyal T, Shell MS. Sanyal T, et al. Among authors: shell ms. J Phys Chem B. 2018 May 31;122(21):5678-5693. doi: 10.1021/acs.jpcb.7b12446. Epub 2018 Mar 2. J Phys Chem B. 2018. PMID: 29466859

10

Transferability of Local Density-Assisted Implicit Solvation Models for Homogeneous Fluid Mixtures.

Rosenberger D, Sanyal T, Shell MS, van der Vegt NFA. Rosenberger D, et al. Among authors: shell ms. J Chem Theory Comput. 2019 May 14;15(5):2881-2895. doi: 10.1021/acs.jctc.8b01170. Epub 2019 Apr 29. J Chem Theory Comput. 2019. PMID: 30995034

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