Shell MS - Search Results

1

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

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

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

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.

7

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

8

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

9

Peptide binding landscapes: Specificity and homophilicity across sequence space in a lattice model.

Jeon J, Shell MS. Jeon J, et al. Among authors: shell ms. Phys Rev E. 2016 Oct;94(4-1):042405. doi: 10.1103/PhysRevE.94.042405. Epub 2016 Oct 10. Phys Rev E. 2016. PMID: 27841641

10

Can Simple Interaction Models Explain Sequence-Dependent Effects in Peptide Homodimerization?

Smith DJ, Shell MS. Smith DJ, et al. Among authors: shell ms. J Phys Chem B. 2017 Jun 22;121(24):5928-5943. doi: 10.1021/acs.jpcb.7b03186. Epub 2017 Jun 9. J Phys Chem B. 2017. PMID: 28537734

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