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All-Atom Molecular Dynamics of Virus Capsids as Drug Targets.
Perilla JR, Hadden JA, Goh BC, Mayne CG, Schulten K. Perilla JR, et al. Among authors: schulten k. J Phys Chem Lett. 2016 May 19;7(10):1836-44. doi: 10.1021/acs.jpclett.6b00517. Epub 2016 May 4. J Phys Chem Lett. 2016. PMID: 27128262 Free PMC article.
Molecular dynamics simulations of large macromolecular complexes.
Perilla JR, Goh BC, Cassidy CK, Liu B, Bernardi RC, Rudack T, Yu H, Wu Z, Schulten K. Perilla JR, et al. Among authors: schulten k. Curr Opin Struct Biol. 2015 Apr;31:64-74. doi: 10.1016/j.sbi.2015.03.007. Epub 2015 Apr 4. Curr Opin Struct Biol. 2015. PMID: 25845770 Free PMC article. Review.
Dynamic allostery governs cyclophilin A-HIV capsid interplay.
Lu M, Hou G, Zhang H, Suiter CL, Ahn J, Byeon IJ, Perilla JR, Langmead CJ, Hung I, Gor'kov PL, Gan Z, Brey W, Aiken C, Zhang P, Schulten K, Gronenborn AM, Polenova T. Lu M, et al. Among authors: schulten k. Proc Natl Acad Sci U S A. 2015 Nov 24;112(47):14617-22. doi: 10.1073/pnas.1516920112. Epub 2015 Nov 9. Proc Natl Acad Sci U S A. 2015. PMID: 26553990 Free PMC article.
Cyclophilin A stabilizes the HIV-1 capsid through a novel non-canonical binding site.
Liu C, Perilla JR, Ning J, Lu M, Hou G, Ramalho R, Himes BA, Zhao G, Bedwell GJ, Byeon IJ, Ahn J, Gronenborn AM, Prevelige PE, Rousso I, Aiken C, Polenova T, Schulten K, Zhang P. Liu C, et al. Among authors: schulten k. Nat Commun. 2016 Mar 4;7:10714. doi: 10.1038/ncomms10714. Nat Commun. 2016. PMID: 26940118 Free PMC article.
HIV-1 Capsid Function Is Regulated by Dynamics: Quantitative Atomic-Resolution Insights by Integrating Magic-Angle-Spinning NMR, QM/MM, and MD.
Zhang H, Hou G, Lu M, Ahn J, Byeon IL, Langmead CJ, Perilla JR, Hung I, Gor'kov PL, Gan Z, Brey WW, Case DA, Schulten K, Gronenborn AM, Polenova T. Zhang H, et al. Among authors: schulten k. J Am Chem Soc. 2016 Oct 26;138(42):14066-14075. doi: 10.1021/jacs.6b08744. Epub 2016 Oct 18. J Am Chem Soc. 2016. PMID: 27701859 Free PMC article.
484 results