Marco De Vivo
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Role of molecular dynamics and related methods in drug discovery
M De Vivo, M Masetti, G Bottegoni, A Cavalli
Journal of medicinal chemistry 59 (9), 4035-4061, 2016
5932016
Metadynamics as a tool for exploring free energy landscapes of chemical reactions
B Ensing, M De Vivo, Z Liu, P Moore, ML Klein
Accounts of chemical research 39 (2), 73-81, 2006
3822006
Phosphodiester cleavage in ribonuclease H occurs via an associative two-metal-aided catalytic mechanism
M De Vivo, M Dal Peraro, ML Klein
Journal of the American Chemical Society 130 (33), 10955-10962, 2008
1342008
Catalytic metal ions and enzymatic processing of DNA and RNA
G Palermo, A Cavalli, ML Klein, M Alfonso-Prieto, M Dal Peraro, ...
Accounts of chemical research 48 (2), 220-228, 2015
1052015
Metal–ligand interactions in drug design
L Riccardi, V Genna, M De Vivo
Nature Reviews Chemistry 2 (7), 100-112, 2018
872018
A computational study of the binding of propidium to the peripheral anionic site of human acetylcholinesterase
A Cavalli, G Bottegoni, C Raco, M De Vivo, M Recanatini
Journal of medicinal chemistry 47 (16), 3991-3999, 2004
782004
Bridging quantum mechanics and structure-based drug design.
M De Vivo
Frontiers in bioscience: a journal and virtual library 16, 1619, 2011
702011
Proton shuttles and phosphatase activity in soluble epoxide hydrolase
M De Vivo, B Ensing, M Dal Peraro, GA Gomez, DW Christianson, ...
Journal of the American Chemical Society 129 (2), 387-394, 2007
642007
Nanoparticle-based receptors mimic protein-ligand recognition
L Riccardi, L Gabrielli, X Sun, F De Biasi, F Rastrelli, F Mancin, M De Vivo
Chem 3 (1), 92-109, 2017
632017
Identification and characterization of carprofen as a multitarget fatty acid amide hydrolase/cyclooxygenase inhibitor
AD Favia, D Habrant, R Scarpelli, M Migliore, C Albani, SM Bertozzi, ...
Journal of medicinal chemistry 55 (20), 8807-8826, 2012
632012
A catalytic mechanism for cysteine N-terminal nucleophile hydrolases, as revealed by free energy simulations
A Lodola, D Branduardi, M De Vivo, L Capoferri, M Mor, D Piomelli, ...
PloS one 7 (2), e32397, 2012
622012
Recent advances in dynamic docking for drug discovery
M De Vivo, A Cavalli
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (6), e1320, 2017
562017
Understanding the effect of magnesium ion concentration on the catalytic activity of ribonuclease H through computation: does a third metal binding site modulate endonuclease …
MH Ho, M De Vivo, M Dal Peraro, ML Klein
Journal of the American Chemical Society 132 (39), 13702-13712, 2010
552010
Computational study of the phosphoryl transfer catalyzed by a cyclin‐dependent kinase
M De Vivo, A Cavalli, P Carloni, M Recanatini
Chemistry–A European Journal 13 (30), 8437-8444, 2007
552007
Modeling the charge distribution at metal sites in proteins for molecular dynamics simulations
M Dal Peraro, K Spiegel, G Lamoureux, M De Vivo, WF DeGrado, ...
Journal of structural biology 157 (3), 444-453, 2007
552007
A binding site for nonsteroidal anti-inflammatory drugs in fatty acid amide hydrolase
L Bertolacci, E Romeo, M Veronesi, P Magotti, C Albani, M Dionisi, ...
Journal of the American Chemical Society 135 (1), 22-25, 2013
532013
The increasing role of QM/MM in drug discovery
A Lodola, M De Vivo
Advances in protein chemistry and structural biology 87, 337-362, 2012
492012
A self-activated mechanism for nucleic acid polymerization catalyzed by DNA/RNA polymerases
V Genna, P Vidossich, E Ippoliti, P Carloni, M De Vivo
Journal of the American Chemical Society 138 (44), 14592-14598, 2016
482016
Molecular simulations highlight the role of metals in catalysis and inhibition of type II topoisomerase
G Palermo, M Stenta, A Cavalli, M Dal Peraro, M De Vivo
Journal of chemical theory and computation 9 (2), 857-862, 2013
482013
Computational study of phosphatase activity in soluble epoxide hydrolase: high efficiency through a water bridge mediated proton shuttle
M De Vivo, B Ensing, ML Klein
Journal of the American Chemical Society 127 (32), 11226-11227, 2005
462005
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