Bottoni A - Search Results

1

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

2

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.

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

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

5

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

6

A DFT computational study of the bis-silylation reaction of acetylene catalyzed by palladium complexes.

Bottoni A, Higueruelo AP, Miscione GP. Bottoni A, et al. J Am Chem Soc. 2002 May 15;124(19):5506-13. doi: 10.1021/ja0118892. J Am Chem Soc. 2002. PMID: 11996593

7

Deciphering intrinsic deactivation/isomerization routes in a phytochrome chromophore model.

Altoè P, Climent T, De Fusco GC, Stenta M, Bottoni A, Serrano-Andrés L, Merchán M, Orlandi G, Garavelli M. Altoè P, et al. Among authors: bottoni a. J Phys Chem B. 2009 Nov 12;113(45):15067-73. doi: 10.1021/jp904669x. J Phys Chem B. 2009. PMID: 19588982

8

Computational evidence for the catalytic mechanism of caspase-7. A DFT investigation.

Miscione GP, Calvaresi M, Bottoni A. Miscione GP, et al. Among authors: bottoni a. J Phys Chem B. 2010 Apr 8;114(13):4637-45. doi: 10.1021/jp908991z. J Phys Chem B. 2010. PMID: 20225841

9

New model for a theoretical density functional theory investigation of the mechanism of the carbonic anhydrase: how does the internal bicarbonate rearrangement occur?

Bottoni A, Lanza CZ, Miscione GP, Spinelli D. Bottoni A, et al. J Am Chem Soc. 2004 Feb 11;126(5):1542-50. doi: 10.1021/ja030336j. J Am Chem Soc. 2004. PMID: 14759213

10

Computational evidence for the substrate-assisted catalytic mechanism of O-GlcNAcase. A DFT investigation.

Bottoni A, Pietro Miscione G, Calvaresi M. Bottoni A, et al. Phys Chem Chem Phys. 2011 May 28;13(20):9568-77. doi: 10.1039/c0cp02308f. Epub 2011 Apr 13. Phys Chem Chem Phys. 2011. PMID: 21487632

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