Rega N - Search Results

1

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model.

Langella E, Rega N, Improta R, Crescenzi O, Barone V. Langella E, et al. Among authors: rega n. J Comput Chem. 2002 Apr 30;23(6):650-61. doi: 10.1002/jcc.10065. J Comput Chem. 2002. PMID: 11939597

2

Interplay of intrinsic and environmental effects on the magnetic properties of free radicals issuing from H-atom addition to cytosine.

Adamo C, Heitzmann M, Meilleur F, Rega N, Scalmani G, Grand A, Cadet J, Barone V. Adamo C, et al. Among authors: rega n. J Am Chem Soc. 2001 Jul 25;123(29):7113-7. doi: 10.1021/ja004284z. J Am Chem Soc. 2001. PMID: 11459491

3

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

Cossi M, Rega N, Scalmani G, Barone V. Cossi M, et al. Among authors: rega n. J Comput Chem. 2003 Apr 30;24(6):669-81. doi: 10.1002/jcc.10189. J Comput Chem. 2003. PMID: 12666158

4

Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid molecules.

Carbonniere P, Lucca T, Pouchan C, Rega N, Barone V. Carbonniere P, et al. Among authors: rega n. J Comput Chem. 2005 Mar;26(4):384-8. doi: 10.1002/jcc.20170. J Comput Chem. 2005. PMID: 15651031

5

A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants.

Barone V, De Rienzo F, Langella E, Menziani MC, Rega N, Sola M. Barone V, et al. Among authors: rega n. Proteins. 2006 Jan 1;62(1):262-9. doi: 10.1002/prot.20772. Proteins. 2006. PMID: 16287118

6

A polarizable continuum approach for the study of heterogeneous dielectric environments.

Iozzi MF, Cossi M, Improta R, Rega N, Barone V. Iozzi MF, et al. Among authors: rega n. J Chem Phys. 2006 May 14;124(18):184103. doi: 10.1063/1.2188392. J Chem Phys. 2006. PMID: 16709093

7

Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells.

Brancato G, Rega N, Barone V. Brancato G, et al. Among authors: rega n. J Chem Phys. 2006 Jun 7;124(21):214505. doi: 10.1063/1.2202356. J Chem Phys. 2006. PMID: 16774421

8

Understanding electron transfer across negatively-charged Aib oligopeptides.

Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V. Improta R, et al. Among authors: rega n. J Phys Chem B. 2005 Jan 20;109(2):1023-33. doi: 10.1021/jp045797l. J Phys Chem B. 2005. PMID: 16866475

9

A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties.

Brancato G, Rega N, Barone V. Brancato G, et al. Among authors: rega n. J Chem Phys. 2006 Oct 28;125(16):164515. doi: 10.1063/1.2359723. J Chem Phys. 2006. PMID: 17092113

A novel molecular dynamics methodology recently proposed by our group [Rega et al., Chem. Phys. Lett. 422, 367 (2006)], which is based on an integrated hybrid potential rooted in high level quantum mechanical methods using localized basis functions and nonperiodic boundary …

A novel molecular dynamics methodology recently proposed by our group [Rega et al., Chem. Phys. Lett. 422, 367 (2006)], which is base …

10

Unraveling the role of stereo-electronic, dynamical, and environmental effects in tuning the structure and magnetic properties of glycine radical in aqueous solution at different pH values.

Brancato G, Rega N, Barone V. Brancato G, et al. Among authors: rega n. J Am Chem Soc. 2007 Dec 12;129(49):15380-90. doi: 10.1021/ja074910t. Epub 2007 Nov 16. J Am Chem Soc. 2007. PMID: 18004849

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