Shell MS - Search Results

1

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

2

A test on peptide stability of AMBER force fields with implicit solvation.

Shell MS, Ritterson R, Dill KA. Shell MS, et al. J Phys Chem B. 2008 Jun 5;112(22):6878-86. doi: 10.1021/jp800282x. Epub 2008 May 10. J Phys Chem B. 2008. PMID: 18471007 Free PMC article.

3

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

4

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

5

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

6

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

7

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

8

Charge effects on the fibril-forming peptide KTVIIE: a two-dimensional replica exchange simulation study.

Jeon J, Shell MS. Jeon J, et al. Among authors: shell ms. Biophys J. 2012 Apr 18;102(8):1952-60. doi: 10.1016/j.bpj.2012.03.019. Biophys J. 2012. PMID: 22768952 Free PMC article.

9

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

10

A simple mechanism for emergent chirality in achiral hard particle assembly.

Carmichael SP, Shell MS. Carmichael SP, et al. Among authors: shell ms. J Chem Phys. 2013 Oct 28;139(16):164705. doi: 10.1063/1.4826466. J Chem Phys. 2013. PMID: 24182062

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