Shell MS - Search Results

1

A microcanonical approach to temperature-transferable coarse-grained models using the relative entropy.

Pretti E, Shell MS. Pretti E, et al. Among authors: shell ms. J Chem Phys. 2021 Sep 7;155(9):094102. doi: 10.1063/5.0057104. J Chem Phys. 2021. PMID: 34496595

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

Relative entropy as a universal metric for multiscale errors.

Chaimovich A, Shell MS. Chaimovich A, et al. Among authors: shell ms. Phys Rev E Stat Nonlin Soft Matter Phys. 2010 Jun;81(6 Pt 1):060104. doi: 10.1103/PhysRevE.81.060104. Epub 2010 Jun 29. Phys Rev E Stat Nonlin Soft Matter Phys. 2010. PMID: 20866366

5

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

6

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

7

A new multiscale algorithm and its application to coarse-grained peptide models for self-assembly.

Carmichael SP, Shell MS. Carmichael SP, et al. Among authors: shell ms. J Phys Chem B. 2012 Jul 26;116(29):8383-93. doi: 10.1021/jp2114994. Epub 2012 Feb 22. J Phys Chem B. 2012. PMID: 22300263

8

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

9

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

10

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

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