Paolo Carloni
TitleCited byYear
The role and perspective of ab initio molecular dynamics in the study of biological systems
P Carloni, U Rothlisberger, M Parrinello
Accounts of Chemical Research 35 (6), 455-464, 2002
2962002
Electronic structure of wet DNA
FL Gervasio, P Carloni, M Parrinello
Physical review letters 89 (10), 108102, 2002
1932002
Accurate and efficient description of protein vibrational dynamics: comparing molecular dynamics and Gaussian models
C Micheletti, P Carloni, A Maritan
Proteins: Structure, Function, and Bioinformatics 55 (3), 635-645, 2004
1812004
Key Steps of the cis-Platin-DNA Interaction:  Density Functional Theory-Based Molecular Dynamics Simulations
P Carloni, M Sprik, W Andreoni
The Journal of Physical Chemistry B 104 (4), 823-835, 2000
1752000
Potassium and Sodium Binding to the Outer Mouth of the K+ Channel
L Guidoni, V Torre, P Carloni
Biochemistry 38 (27), 8599-8604, 1999
1731999
Coarse-grained model of proteins incorporating atomistic detail of the active site
M Neri, C Anselmi, M Cascella, A Maritan, P Carloni
Physical review letters 95 (21), 218102, 2005
1702005
Role of conformational fluctuations in the enzymatic reaction of HIV-1 protease
S Piana, P Carloni, M Parrinello
Journal of molecular biology 319 (2), 567-583, 2002
1582002
Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa
M Cascella, A Magistrato, I Tavernelli, P Carloni, U Rothlisberger
Proceedings of the National Academy of Sciences 103 (52), 19641-19646, 2006
1452006
Ab initio molecular dynamics-based assignment of the protonation state of pepstatin A/HIV-1 protease cleavage site
S Piana, D Sebastiani, P Carloni, M Parrinello
Journal of the American Chemical Society 123 (36), 8730-8737, 2001
1432001
Drug resistance in HIV‐1 protease: flexibility‐assisted mechanism of compensatory mutations
S Piana, P Carloni, U Rothlisberger
Protein Science 11 (10), 2393-2402, 2002
1422002
Conformational flexibility of the catalytic Asp dyad in HIV‐1 protease: an ab initio study on the free enzyme
S Piana, P Carloni
Proteins: Structure, Function, and Bioinformatics 39 (1), 26-36, 2000
1322000
Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations
F Pietrucci, F Marinelli, P Carloni, A Laio
Journal of the American Chemical Society 131 (33), 11811-11818, 2009
1302009
Water and potassium dynamics inside the KcsA K+ channel
L Guidoni, V Torre, P Carloni
FEBS letters 477 (1-2), 37-42, 2000
1252000
Reaction mechanism of HIV-1 protease by hybrid Car-Parrinello/classical MD simulations
S Piana, D Bucher, P Carloni, U Rothlisberger
The Journal of Physical Chemistry B 108 (30), 11139-11149, 2004
1232004
Targeting biomolecular flexibility with metadynamics
V Leone, F Marinelli, P Carloni, M Parrinello
Current opinion in structural biology 20 (2), 148-154, 2010
1212010
Cisplatin binding to DNA oligomers from hybrid Car-Parrinello/molecular dynamics simulations
K Spiegel, U Rothlisberger, P Carloni
The Journal of Physical Chemistry B 108 (8), 2699-2707, 2004
1172004
Target-related applications of first principles quantum chemical methods in drug design
A Cavalli, P Carloni, M Recanatini
Chemical reviews 106 (9), 3497-3519, 2006
1142006
Bioinorganic chemistry of Parkinson’s disease: structural determinants for the copper-mediated amyloid formation of alpha-synuclein
A Binolfi, EE Rodriguez, D Valensin, N D’Amelio, E Ippoliti, G Obal, ...
Inorganic chemistry 49 (22), 10668-10679, 2010
1122010
Investigating biological systems using first principles Car–Parrinello molecular dynamics simulations
M Dal Peraro, P Ruggerone, S Raugei, FL Gervasio, P Carloni
Current opinion in structural biology 17 (2), 149-156, 2007
1042007
Water-assisted reaction mechanism of monozinc β-lactamases
M Dal Peraro, LI Llarrull, U Rothlisberger, AJ Vila, P Carloni
Journal of the American Chemical Society 126 (39), 12661-12668, 2004
992004
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Articles 1–20