Shell MS - Search Results

1

Extrapolation and interpolation strategies for efficiently estimating structural observables as a function of temperature and density.

Monroe JI, Hatch HW, Mahynski NA, Shell MS, Shen VK. Monroe JI, et al. Among authors: shell ms. J Chem Phys. 2020 Oct 14;153(14):144101. doi: 10.1063/5.0014282. J Chem Phys. 2020. PMID: 33086808 Free PMC article.

2

The relative entropy is fundamental to multiscale and inverse thermodynamic problems.

Shell MS. Shell MS. J Chem Phys. 2008 Oct 14;129(14):144108. doi: 10.1063/1.2992060. J Chem Phys. 2008. PMID: 19045135

3

Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy.

Chaimovich A, Shell MS. Chaimovich A, et al. Among authors: shell ms. Phys Chem Chem Phys. 2009 Mar 28;11(12):1901-15. doi: 10.1039/b818512c. Epub 2009 Jan 27. Phys Chem Chem Phys. 2009. PMID: 19280001

4

Two-dimensional replica exchange approach for peptide-peptide interactions.

Gee J, Shell MS. Gee J, et al. Among authors: shell ms. J Chem Phys. 2011 Feb 14;134(6):064112. doi: 10.1063/1.3551576. J Chem Phys. 2011. PMID: 21322666

5

Coarse-graining errors and numerical optimization using a relative entropy framework.

Chaimovich A, Shell MS. Chaimovich A, et al. Among authors: shell ms. J Chem Phys. 2011 Mar 7;134(9):094112. doi: 10.1063/1.3557038. J Chem Phys. 2011. PMID: 21384955

6

Systematic coarse-graining of potential energy landscapes and dynamics in liquids.

Shell MS. Shell MS. J Chem Phys. 2012 Aug 28;137(8):084503. doi: 10.1063/1.4746391. J Chem Phys. 2012. PMID: 22938246

7

A test of systematic coarse-graining of molecular dynamics simulations: thermodynamic properties.

Fu CC, Kulkarni PM, Shell MS, Leal LG. Fu CC, et al. Among authors: shell ms. J Chem Phys. 2012 Oct 28;137(16):164106. doi: 10.1063/1.4759463. J Chem Phys. 2012. PMID: 23126694

8

Multiscale modeling with smoothed dissipative particle dynamics.

Kulkarni PM, Fu CC, Shell MS, Leal LG. Kulkarni PM, et al. Among authors: shell ms. J Chem Phys. 2013 Jun 21;138(23):234105. doi: 10.1063/1.4810754. J Chem Phys. 2013. PMID: 23802949

9

A test of systematic coarse-graining of molecular dynamics simulations: Transport properties.

Fu CC, Kulkarni PM, Shell MS, Leal LG. Fu CC, et al. Among authors: shell ms. J Chem Phys. 2013 Sep 7;139(9):094107. doi: 10.1063/1.4819472. J Chem Phys. 2013. PMID: 24028102

10

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.

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