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The Journal of Chemical Physics|September 15, 2023
Critical behavior in a chiral molecular modelPablo M Piaggi, Roberto Car, Frank H Stillinger, et al.The Journal of Chemical Physics|August 2, 2023
Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical pointPablo M Piaggi, Thomas E Gartner, Roberto Car, et al.Nature Communications|January 5, 2021
The role of water in host-guest interactionValerio Rizzi, Luigi Bonati, Narjes Ansari, et al.Biophysical Journal|July 9, 2004
Microscopic Mechanism of Antibiotics Translocation through a PorinMatteo Ceccarelli, Christophe Danelon, Alessandro Laio, et al.Journal of Chemical Theory and Computation|December 4, 2015
An Efficient Real Space Multigrid QM/MM Electrostatic CouplingTeodoro Laino, Fawzi Mohamed, Alessandro Laio, et al.Journal of Chemical Theory and Computation|November 18, 2015
Path Integral MetadynamicsRuge Quhe, Marco Nava, Pratyush Tiwary, et al.Current Opinion in Structural Biology|February 23, 2010
Targeting biomolecular flexibility with metadynamicsVanessa Leone, Fabrizio Marinelli, Paolo Carloni, et al.Proceedings of the National Academy of Sciences of the United States of America|August 14, 2013
The allosteric communication pathways in KIX domain of CBPFerruccio Palazzesi, Alessandro Barducci, Martin Tollinger, et al.Journal of Computational Chemistry|November 7, 2019
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrugFortuna Ponte, GiovanniMaria Piccini, Emilia Sicilia, et al.Journal of Chemical Theory and Computation|December 3, 2015
An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM SimulationsTeodoro Laino, Fawzi Mohamed, Alessandro Laio, et al.Pageof 28