Parrinello M - Search Results

1

Protein conformational transitions: the closure mechanism of a kinase explored by atomistic simulations.

Berteotti A, Cavalli A, Branduardi D, Gervasio FL, Recanatini M, Parrinello M. Berteotti A, et al. Among authors: parrinello m. J Am Chem Soc. 2009 Jan 14;131(1):244-50. doi: 10.1021/ja806846q. J Am Chem Soc. 2009. PMID: 19067513

2

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: parrinello m. J Am Chem Soc. 2001 Sep 12;123(36):8730-7. doi: 10.1021/ja003145e. J Am Chem Soc. 2001. PMID: 11535077

3

Electronic structure of wet DNA.

Gervasio FL, Carloni P, Parrinello M. Gervasio FL, et al. Among authors: parrinello m. 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.

4

A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion.

Ensing B, Laio A, Gervasio FL, Parrinello M, Klein ML. Ensing B, et al. Among authors: parrinello m. J Am Chem Soc. 2004 Aug 11;126(31):9492-3. doi: 10.1021/ja048285t. J Am Chem Soc. 2004. PMID: 15291524

5

Influence of DNA structure on the reactivity of the guanine radical cation.

Gervasio FL, Laio A, Iannuzzi M, Parrinello M. Gervasio FL, et al. Among authors: parrinello m. Chemistry. 2004 Oct 4;10(19):4846-52. doi: 10.1002/chem.200400171. Chemistry. 2004. PMID: 15372666

6

Flexible docking in solution using metadynamics.

Gervasio FL, Laio A, Parrinello M. Gervasio FL, et al. Among authors: parrinello m. J Am Chem Soc. 2005 Mar 2;127(8):2600-7. doi: 10.1021/ja0445950. J Am Chem Soc. 2005. PMID: 15725015

7

Charge localization in DNA fibers.

Gervasio FL, Laio A, Parrinello M, Boero M. Gervasio FL, et al. Among authors: parrinello m. Phys Rev Lett. 2005 Apr 22;94(15):158103. doi: 10.1103/PhysRevLett.94.158103. Epub 2005 Apr 21. Phys Rev Lett. 2005. PMID: 15904193 Free article.

8

The role of the peripheral anionic site and cation-pi interactions in the ligand penetration of the human AChE gorge.

Branduardi D, Gervasio FL, Cavalli A, Recanatini M, Parrinello M. Branduardi D, et al. Among authors: parrinello m. J Am Chem Soc. 2005 Jun 29;127(25):9147-55. doi: 10.1021/ja0512780. J Am Chem Soc. 2005. PMID: 15969593

9

Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfolding.

Barducci A, Chelli R, Procacci P, Schettino V, Gervasio FL, Parrinello M. Barducci A, et al. Among authors: parrinello m. J Am Chem Soc. 2006 Mar 1;128(8):2705-10. doi: 10.1021/ja057076l. J Am Chem Soc. 2006. PMID: 16492057

10

Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics.

Raiteri P, Laio A, Gervasio FL, Micheletti C, Parrinello M. Raiteri P, et al. Among authors: parrinello m. J Phys Chem B. 2006 Mar 2;110(8):3533-9. doi: 10.1021/jp054359r. J Phys Chem B. 2006. PMID: 16494409

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