Bottoni A - Search Results

1

Quantum mechanical analysis of oxygenated and deoxygenated states of hemocyanin: theoretical clues for a plausible allosteric model of oxygen binding.

Fariselli P, Bottoni A, Bernardi F, Casadio R. Fariselli P, et al. Among authors: bottoni a. Protein Sci. 1999 Jul;8(7):1546-50. doi: 10.1110/ps.8.7.1546. Protein Sci. 1999. PMID: 10422845 Free PMC article.

2

MCSCF/MP2 Study of the Cheletropic Addition of Singlet and Triplet CF(2) and C(OH)(2) to the Ethene Double Bond.

Bernardi F, Bottoni A, Canepa C, Olivucci M, Robb MA, Tonachini G. Bernardi F, et al. Among authors: bottoni a. J Org Chem. 1997 Apr 4;62(7):2018-2025. doi: 10.1021/jo960860r. J Org Chem. 1997. PMID: 11671505

3

Do supra-antara paths really exist for 2 + 2 cycloaddition reactions? Analytical computation of the MC-SCF Hessians for transition states of ethylene with ethylene, singlet oxygen, and ketene.

Bernardi F, Bottoni A, Olivucci M, Robb MA, Schlegel HB, Tonachini G. Bernardi F, et al. Among authors: bottoni a. J Am Chem Soc. 1988 Aug 1;110(18):5993-5. doi: 10.1021/ja00226a011. J Am Chem Soc. 1988. PMID: 22148771 No abstract available.

4

The catalytic activity of proline racemase: a quantum mechanical/molecular mechanical study.

Stenta M, Calvaresi M, Altoè P, Spinelli D, Garavelli M, Bottoni A. Stenta M, et al. Among authors: bottoni a. J Phys Chem B. 2008 Jan 31;112(4):1057-9. doi: 10.1021/jp7104105. Epub 2007 Nov 29. J Phys Chem B. 2008. PMID: 18044876

5

Electrostatic control of the photoisomerization efficiency and optical properties in visual pigments: on the role of counterion quenching.

Tomasello G, Olaso-González G, Altoè P, Stenta M, Serrano-Andrés L, Merchán M, Orlandi G, Bottoni A, Garavelli M. Tomasello G, et al. Among authors: bottoni a. J Am Chem Soc. 2009 Apr 15;131(14):5172-86. doi: 10.1021/ja808424b. J Am Chem Soc. 2009. PMID: 19309158

6

Stacked naphthyls and weak hydrogen-bond interactions govern the conformational behavior of P-resolved cyclic phosphonamides: a combined experimental and computational study.

Capozzi MA, Capitelli F, Bottoni A, Calvaresi M, Cardellicchio C. Capozzi MA, et al. Among authors: bottoni a. J Org Chem. 2014 Nov 21;79(22):11101-9. doi: 10.1021/jo502094g. Epub 2014 Nov 7. J Org Chem. 2014. PMID: 25340281

7

Computational evidence for the catalytic mechanism of glutaminyl cyclase. A DFT investigation.

Calvaresi M, Garavelli M, Bottoni A. Calvaresi M, et al. Among authors: bottoni a. Proteins. 2008 Nov 15;73(3):527-38. doi: 10.1002/prot.22061. Proteins. 2008. PMID: 18470930

8

Product formation in rhodopsin by fast hydrogen motions.

Weingart O, Altoè P, Stenta M, Bottoni A, Orlandi G, Garavelli M. Weingart O, et al. Among authors: bottoni a. Phys Chem Chem Phys. 2011 Mar 7;13(9):3645-8. doi: 10.1039/c0cp02496a. Epub 2011 Jan 18. Phys Chem Chem Phys. 2011. PMID: 21243153 Free article.

9

Computational Evidence for the Catalytic Mechanism of Tyrosylprotein Sulfotransferases: A Density Functional Theory Investigation.

Marforio TD, Giacinto P, Bottoni A, Calvaresi M. Marforio TD, et al. Among authors: bottoni a. Biochemistry. 2015 Jul 21;54(28):4404-10. doi: 10.1021/acs.biochem.5b00343. Epub 2015 Jul 9. Biochemistry. 2015. PMID: 26108987

10

Catalytic Mechanism of Diaminopimelate Epimerase: A QM/MM Investigation.

Stenta M, Calvaresi M, Altoè P, Spinelli D, Garavelli M, Galeazzi R, Bottoni A. Stenta M, et al. Among authors: bottoni a. J Chem Theory Comput. 2009 Jul 14;5(7):1915-30. doi: 10.1021/ct900004x. J Chem Theory Comput. 2009. PMID: 26610016

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