Alessandro Laio
TitleCited byYear
Escaping free-energy minima
A Laio, M Parrinello
Proceedings of the National Academy of Sciences 99 (20), 12562-12566, 2002
37382002
Clustering by fast search and find of density peaks
A Rodriguez, A Laio
Science 344 (6191), 1492-1496, 2014
20702014
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
A Laio, FL Gervasio
Reports on Progress in Physics 71 (12), 126601, 2008
11462008
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics
M Iannuzzi, A Laio, M Parrinello
Physical Review Letters 90 (23), 238302, 2003
7202003
A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations
A Laio, J VandeVondele, U Rothlisberger
The Journal of chemical physics 116 (16), 6941-6947, 2002
6762002
Predicting crystal structures: the Parrinello-Rahman method revisited
R Martoňák, A Laio, M Parrinello
Physical review letters 90 (7), 075503, 2003
4852003
Assessing the accuracy of metadynamics
A Laio, A Rodriguez-Fortea, FL Gervasio, M Ceccarelli, M Parrinello
The journal of physical chemistry B 109 (14), 6714-6721, 2005
4732005
A bias-exchange approach to protein folding
S Piana, A Laio
The journal of physical chemistry B 111 (17), 4553-4559, 2007
4492007
Free-energy landscape for β hairpin folding from combined parallel tempering and metadynamics
G Bussi, FL Gervasio, A Laio, M Parrinello
Journal of the American Chemical Society 128 (41), 13435-13441, 2006
4112006
Equilibrium free energies from nonequilibrium metadynamics
G Bussi, A Laio, M Parrinello
Physical review letters 96 (9), 090601, 2006
3982006
Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics
P Raiteri, A Laio, FL Gervasio, C Micheletti, M Parrinello
The journal of physical chemistry B 110 (8), 3533-3539, 2006
3662006
Physics of iron at Earth's core conditions
A Laio, S Bernard, GL Chiarotti, S Scandolo, E Tosatti
Science 287 (5455), 1027-1030, 2000
3522000
Amyloid β protein and Alzheimer’s disease: When computer simulations complement experimental studies
J Nasica-Labouze, PH Nguyen, F Sterpone, O Berthoumieu, NV Buchete, ...
Chemical reviews 115 (9), 3518-3563, 2015
3272015
A kinetic model of trp-cage folding from multiple biased molecular dynamics simulations
F Marinelli, F Pietrucci, A Laio, S Piana
PLoS computational biology 5 (8), e1000452, 2009
2592009
Flexible docking in solution using metadynamics
FL Gervasio, A Laio, M Parrinello
Journal of the American Chemical Society 127 (8), 2600-2607, 2005
2552005
Anisotropy of Earth's D″ layer and stacking faults in the MgSiO3 post-perovskite phase
AR Oganov, R Martoňák, A Laio, P Raiteri, M Parrinello
Nature 438 (7071), 1142, 2005
2412005
A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions
B Ensing, A Laio, M Parrinello, ML Klein
The journal of physical chemistry B 109 (14), 6676-6687, 2005
2322005
D-RESP: Dynamically generated electrostatic potential derived charges from quantum mechanics/molecular mechanics simulations
A Laio, J VandeVondele, U Rothlisberger
The Journal of Physical Chemistry B 106 (29), 7300-7307, 2002
2172002
The Conformational Free Energy Landscape of β-d-Glucopyranose. Implications for Substrate Preactivation in β-Glucoside Hydrolases
X Biarnés, A Ardevol, A Planas, C Rovira, A Laio, M Parrinello
Journal of the American Chemical Society 129 (35), 10686-10693, 2007
1982007
An efficient real space multigrid QM/MM electrostatic coupling
T Laino, F Mohamed, A Laio, M Parrinello
Journal of Chemical Theory and Computation 1 (6), 1176-1184, 2005
1812005
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Articles 1–20