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Paolo Carloni

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Common mechanistic features among metallo-β-lactamases: a computational study of Aeromonas hydrophila CphA enzyme

Inhibition of alpha-synuclein fibrillization by dopamine is mediated by interactions with five C-terminal residues and with E83 in the NAC region

Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins

Duocarmycins binding to DNA explored by molecular simulation

Evolutionarily Conserved Functional Mechanics across Pepsin-like and Retroviral Aspartic Proteases

QM/MM Car-Parrinello molecular dynamics study of selectivity in a potassium channel

Cisplatin binding to DNA oligomers from hybrid Car-Parrinello/molecular dynamics simulations

Water-Assisted Reaction Mechanism of Monozinc b-Lactamases

Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations

QM and QM/MM studies of the phosphoryl transfer reaction catalyzed by a cyclin-dependent kinase (CDKs)