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Targeting biomolecular flexibility with metadynamics.
Leone V, Marinelli F, Carloni P, Parrinello M. Leone V, et al. Among authors: carloni p. Curr Opin Struct Biol. 2010 Apr;20(2):148-54. doi: 10.1016/j.sbi.2010.01.011. Epub 2010 Feb 18. Curr Opin Struct Biol. 2010. PMID: 20171876 Review.
Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site.
Piana S, Sebastiani D, Carloni P, Parrinello M. Piana S, et al. Among authors: carloni p. J Am Chem Soc. 2001 Sep 12;123(36):8730-7. doi: 10.1021/ja003145e. J Am Chem Soc. 2001. PMID: 11535077
Both putative binding of the substrate to the free enzyme, which has the dyad singly protonated (Piana, S.; Carloni, P. Proteins: Struct., Funct., Genet. 2000, 39, 26-36), and pepstatin A binding to the diprotonated form are consistent with the inverse solvent isoto …
Both putative binding of the substrate to the free enzyme, which has the dyad singly protonated (Piana, S.; Carloni, P. Protei …
Electronic structure of wet DNA.
Gervasio FL, Carloni P, Parrinello M. Gervasio FL, et al. Among authors: carloni p. Phys Rev Lett. 2002 Sep 2;89(10):108102. doi: 10.1103/PhysRevLett.89.108102. Epub 2002 Aug 15. Phys Rev Lett. 2002. PMID: 12225230 Free article.
307 results