Marco De Vivo
TitleCited byYear
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
3172006
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
2712016
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
1172008
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
752015
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
662004
A theoretical DFT investigation of the lysozyme mechanism: computational evidence for a covalent intermediate pathway
A Bottoni, GP Miscione, M De Vivo
Proteins: Structure, Function, and Bioinformatics 59 (1), 118-130, 2005
642005
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
572007
Bridging quantum mechanics and structure-based drug design.
M De Vivo
Frontiers in bioscience: a journal and virtual library 16, 1619, 2011
542011
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
532007
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
512012
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
512012
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
482007
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
422010
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
412005
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
372013
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, 2012
372012
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
372012
Covalent inhibitors of fatty acid amide hydrolase: a rationale for the activity of piperidine and piperazine aryl ureas
G Palermo, D Branduardi, M Masetti, A Lodola, M Mor, D Piomelli, ...
Journal of medicinal chemistry 54 (19), 6612-6623, 2011
362011
Synthesis, Biological Activity, and Three-Dimensional Quantitative Structure−Activity Relationship Model for a Series of Benzo[c]quinolizin-3-ones, Nonsteroidal …
EG Occhiato, A Ferrali, G Menchi, A Guarna, G Danza, A Comerci, ...
Journal of medicinal chemistry 47 (14), 3546-3560, 2004
362004
Unraveling the catalytic pathway of metalloenzyme farnesyltransferase through QM/MM computation
MH Ho, MD Vivo, MD Peraro, ML Klein
Journal of chemical theory and computation 5 (6), 1657-1666, 2009
332009
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Articles 1–20