| 1 |
A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo-Cu CO-dehydrogenases
Rovaletti A, Bruschi M, Moro G, Cosentino U, Ryde U, Greco C
Journal of Catalysis, 372, 201, 2019 |
| 2 |
Conformational polymorphism of the PrP106-126 peptide in different environments: A molecular dynamics study
Villa A, Mark AE, Saracino GAA, Cosentino U, Pitea D, Moro G, Salmona M
Journal of Physical Chemistry B, 110(3), 1423, 2006 |
| 3 |
Conformational characterization of lanthanide(III)-DOTA complexes by ab initio investigation in vacuo and in aqueous solution
Cosentino U, Villa A, Pitea D, Moro G, Barone V, Maiocchi A
Journal of the American Chemical Society, 124(17), 4901, 2002 |
| 4 |
Force field parametrization for gadolinium complexes-based on ab initio potential energy surface calculations
Villa A, Cosentino U, Pitea D, Moro G, Maiocchi A
Journal of Physical Chemistry A, 104(15), 3421, 2000 |
| 5 |
Extension of computational chemistry to the study of lanthanide(III) ions in aqueous solution: Implementation and validation of a continuum solvent approach
Cosentino U, Villa A, Pitea D, Moro G, Barone V
Journal of Physical Chemistry B, 104(33), 8001, 2000 |
| 6 |
Ab initio investigation of gadolinium complexes with polyamino carboxylate ligands and force fields parametrization of metal-ligand interactions
Cosentino U, Moro G, Pitea D, Villa A, Fantucci PC, Maiocchi A, Uggeri F
Journal of Physical Chemistry A, 102(24), 4606, 1998 |
