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Journal of Chemical Theory and Computation|March 27, 2019
Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics SimulationsRiccardo Capelli, Anna Bochicchio, GiovanniMaria Piccini, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|June 23, 2011
The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)Luigi Delle Site, Luca M Ghiringhelli, Oliviero Andreussi, et al.Proceedings of the National Academy of Sciences of the United States of America|July 22, 2009
Nucleotide-dependent conformational states of actinJim Pfaendtner, Davide Branduardi, Michele Parrinello, et al.Journal of the American Chemical Society|August 5, 2004
A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ionBernd Ensing, Alessandro Laio, Francesco L Gervasio, et al.The Journal of Physical Chemistry. B|March 18, 2008
The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph predictionPanagiotis G Karamertzanis, Paolo Raiteri, Michele Parrinello, et al.Journal of Chemical Theory and Computation|June 26, 2024
A Stochastic Landscape Approach for Protein Folding State ClassificationMichael Faran, Dhiman Ray, Shubhadeep Nag, et al.Nature Communications|November 27, 2025
Electrochemical potential-driven water dynamics control CO2 electroreduction at the Ag/H2O interfaceXiongwei Tian, Axel Tosello Gardini, Umberto Raucci, et al.Journal of Chemical Theory and Computation|December 3, 2015
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular DynamicsBernd Ensing, Steven O Nielsen, Preston B Moore, et al.Journal of the American Chemical Society|August 4, 2010
Asprich peptides are occluded in calcite and permanently disorder biomineral crystalsRebecca A Metzler, Gareth A Tribello, Michele Parrinello, et al.Journal of the American Chemical Society|June 17, 2025
Coordinated Residue Motions at the Enzyme-Substrate Interface Promote DNA Translocation in PolymerasesAlessia Visigalli, Enrico Trizio, Luigi Bonati, et al.Pageof 28