Shell MS - Search Results

1

Are AMBER Force Fields and Implicit Solvation Models Additive? A Folding Study with a Balanced Peptide Test Set.

Robinson MK, Monroe JI, Shell MS. Robinson MK, et al. Among authors: shell ms. J Chem Theory Comput. 2016 Nov 8;12(11):5631-5642. doi: 10.1021/acs.jctc.6b00788. Epub 2016 Oct 21. J Chem Theory Comput. 2016. PMID: 27731628

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

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

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

Smoothing protein energy landscapes by integrating folding models with structure prediction.

Pritchard-Bell A, Shell MS. Pritchard-Bell A, et al. Among authors: shell ms. Biophys J. 2011 Nov 2;101(9):2251-9. doi: 10.1016/j.bpj.2011.09.036. Epub 2011 Nov 1. Biophys J. 2011. PMID: 22067165 Free PMC article.

6

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

7

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.

8

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

9

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

10

Entropic (de)stabilization of surface-bound peptides conjugated with polymers.

Carmichael SP, Shell MS. Carmichael SP, et al. Among authors: shell ms. J Chem Phys. 2015 Dec 28;143(24):243103. doi: 10.1063/1.4929592. J Chem Phys. 2015. PMID: 26723588

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