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Journal of the American Chemical Society|March 15, 2017
Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics SimulationsRodrigo Casasnovas, Vittorio Limongelli, Pratyush Tiwary, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|December 7, 2005
Lithium hydroxide phase transition under high pressure: an ab initio molecular dynamics studyMarco Pagliai, Marcella Iannuzzi, Gianni Cardini, et al.Physical Review Letters|October 26, 2002
Pulling monatomic gold wires with single molecules: an Ab initio simulationDaniel Krüger, Harald Fuchs, Roger Rousseau, et al.Physical Review Letters|October 13, 2007
Solvent effects on charge spatial extent in DNA and implications for transferYves A Mantz, Francesco Luigi Gervasio, Teodoro Laino, et al.Journal of Chemical Theory and Computation|November 21, 2015
Transition-Tempered Metadynamics: Robust, Convergent Metadynamics via On-the-Fly Transition Barrier EstimationJames F Dama, Grant Rotskoff, Michele Parrinello, et al.Journal of Chemical Theory and Computation|November 18, 2015
de Broglie Swapping Metadynamics for Quantum and Classical SamplingMarco Nava, Ruge Quhe, Ferruccio Palazzesi, et al.Journal of the American Chemical Society|October 12, 2022
Enhanced Sampling Aided Design of Molecular PhotoswitchesUmberto Raucci, David M Sanchez, Todd J Martínez, et al.Journal of the American Chemical Society|September 21, 2012
Uncovering molecular details of urea crystal growth in the presence of additivesMatteo Salvalaglio, Thomas Vetter, Federico Giberti, et al.Journal of Molecular Biology|July 18, 2006
Exploring the gating mechanism in the ClC chloride channel via metadynamicsFrancesco Luigi Gervasio, Michele Parrinello, Matteo Ceccarelli, et al.Angewandte Chemie (International Ed. in English)|January 29, 2019
The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics StudyValerio Rizzi, Daniela Polino, Emilia Sicilia, et al.Pageof 28