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Year Number of Results
2001 1
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97 results

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Page 1
Folding Coarse-Grained Oligomer Models with PyRosetta.
Fobe TL, Walker CC, Meek GA, Shirts MR. Fobe TL, et al. Among authors: shirts mr. J Chem Theory Comput. 2022 Oct 11;18(10):6354-6369. doi: 10.1021/acs.jctc.2c00519. Epub 2022 Sep 30. J Chem Theory Comput. 2022. PMID: 36179376
Alchemical free energy methods for drug discovery: progress and challenges.
Chodera JD, Mobley DL, Shirts MR, Dixon RW, Branson K, Pande VS. Chodera JD, et al. Among authors: shirts mr. Curr Opin Struct Biol. 2011 Apr;21(2):150-60. doi: 10.1016/j.sbi.2011.01.011. Epub 2011 Feb 23. Curr Opin Struct Biol. 2011. PMID: 21349700 Free PMC article. Review.
Allosteric Inhibition of PTP1B by a Nonpolar Terpenoid.
Friedman AJ, Liechty ET, Kramer L, Sarkar A, Fox JM, Shirts MR. Friedman AJ, et al. Among authors: shirts mr. J Phys Chem B. 2022 Oct 27;126(42):8427-8438. doi: 10.1021/acs.jpcb.2c05423. Epub 2022 Oct 12. J Phys Chem B. 2022. PMID: 36223525 Free PMC article.
Overview of the SAMPL5 host-guest challenge: Are we doing better?
Yin J, Henriksen NM, Slochower DR, Shirts MR, Chiu MW, Mobley DL, Gilson MK. Yin J, et al. Among authors: shirts mr. J Comput Aided Mol Des. 2017 Jan;31(1):1-19. doi: 10.1007/s10822-016-9974-4. Epub 2016 Sep 22. J Comput Aided Mol Des. 2017. PMID: 27658802 Free PMC article. Review.
Analysis of neutral mutational drift in an allosteric enzyme.
Liechty ET, Hren A, Kramer L, Donovan G, Friedman AJ, Shirts MR, Fox JM. Liechty ET, et al. Among authors: shirts mr. Protein Sci. 2023 Aug;32(8):e4719. doi: 10.1002/pro.4719. Protein Sci. 2023. PMID: 37402140 Free PMC article.
Testing for physical validity in molecular simulations.
Merz PT, Shirts MR. Merz PT, et al. Among authors: shirts mr. PLoS One. 2018 Sep 6;13(9):e0202764. doi: 10.1371/journal.pone.0202764. eCollection 2018. PLoS One. 2018. PMID: 30188933 Free PMC article.
Potential Foldamers Based on an ortho-Terphenyl Amino Acid.
Kleman AF, Dufek DL, Fobe TL, McCaslin DR, Cary BP, Shirts MR, Gellman SH. Kleman AF, et al. Among authors: shirts mr. Org Lett. 2021 Jun 18;23(12):4855-4859. doi: 10.1021/acs.orglett.1c01592. Epub 2021 Jun 2. Org Lett. 2021. PMID: 34077213 Free PMC article.
97 results