Shell MS - Search Results

1

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

2

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

3

Can peptide folding simulations provide predictive information for aggregation propensity?

Lin EI, Shell MS. Lin EI, et al. Among authors: shell ms. J Phys Chem B. 2010 Sep 16;114(36):11899-908. doi: 10.1021/jp104114n. J Phys Chem B. 2010. PMID: 20731401

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

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

6

Molecular insights into diphenylalanine nanotube assembly: all-atom simulations of oligomerization.

Jeon J, Mills CE, Shell MS. Jeon J, et al. Among authors: shell ms. J Phys Chem B. 2013 Apr 18;117(15):3935-43. doi: 10.1021/jp308280d. Epub 2013 Apr 9. J Phys Chem B. 2013. PMID: 23521630

7

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

8

Self-assembly of cyclo-diphenylalanine peptides in vacuum.

Jeon J, Shell MS. Jeon J, et al. Among authors: shell ms. J Phys Chem B. 2014 Jun 19;118(24):6644-52. doi: 10.1021/jp501503x. Epub 2014 Jun 10. J Phys Chem B. 2014. PMID: 24877752

9

Tetrahedrality and structural order for hydrophobic interactions 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. 2014 Feb;89(2):022140. doi: 10.1103/PhysRevE.89.022140. Epub 2014 Feb 27. Phys Rev E Stat Nonlin Soft Matter Phys. 2014. PMID: 25353455

10

The impact of resolution upon entropy and information in coarse-grained models.

Foley TT, Shell MS, Noid WG. Foley TT, et al. Among authors: shell ms. J Chem Phys. 2015 Dec 28;143(24):243104. doi: 10.1063/1.4929836. J Chem Phys. 2015. PMID: 26723589

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