Quantum Chemistry, QM/MM
Publications including the use of Quantum Chemistry calculations and/or development of QM/MM methods
Publications including the use of Quantum Chemistry calculations and/or development of QM/MM methods
Corresponding author: *
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Liao J, MARINELLI F#, Lee C, Huang Y, Faraldo-Gómez JD, Jiang Y (2016). Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger. NAT STRUCT MOL BIOL. doi:10.1038/nsmb.3230. Link.
MARINELLI F*, Sorrenti A, Corvaglia V, Leone V, Mancini G (2012). Molecular description of the propagation of chirality from molecules to complex systems: different mechanisms controlled by hydrophobic interactions. CHEM-EUR J, vol. 18; p. 14680-14688, ISSN: 0947-6539, doi: 10.1002/chem.201202342, Link
Amadei A, MARINELLI F, D'Abramo M, D'Alessandro M, Anselmi M, Di Nola A, Aschi M (2005). Theoretical modeling of vibroelectronic quantum states in complex molecular systems: Solvated carbon monoxide, a test case. J CHEM PHYS, vol. 122, ISSN: 0021-9606, doi: 10.1063/1.1870812, Link
D'Alessandro M, MARINELLI F, D'Abramo M, Aschi M, Di Nola A, Amadei A (2005). Ground and excited electronic state thermodynamics of aqueous carbon monoxide: A theoretical study. J CHEM PHYS, vol. 122, ISSN: 0021-9606, doi: 10.1063/1.1870832, Link