Shell MS - Search Results

1

Characterizing the Sequence Landscape of Peptide Fibrillization with a Bottom-Up Coarse-Grained Model.

Pretti E, Shell MS. Pretti E, et al. Among authors: shell ms. J Phys Chem B. 2025 Apr 10;129(14):3559-3570. doi: 10.1021/acs.jpcb.4c07248. Epub 2025 Mar 27. J Phys Chem B. 2025. PMID: 40146906

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

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

5

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

6

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

7

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

8

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

9

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

10

A hybrid, bottom-up, structurally accurate, Go¯-like coarse-grained protein model.

Sanyal T, Mittal J, Shell MS. Sanyal T, et al. Among authors: shell ms. J Chem Phys. 2019 Jul 28;151(4):044111. doi: 10.1063/1.5108761. J Chem Phys. 2019. PMID: 31370551 Free PMC article.

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