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Journal of the American Chemical Society|December 11, 2008
Protein conformational transitions: the closure mechanism of a kinase explored by atomistic simulationsAnna Berteotti, Andrea Cavalli, Davide Branduardi, et al.Journal of the American Chemical Society|February 24, 2006
Metadynamics simulation of prion protein: beta-structure stability and the early stages of misfoldingAlessandro Barducci, Riccardo Chelli, Piero Procacci, et al.Proceedings of the National Academy of Sciences of the United States of America|November 26, 2024
Correlating enzymatic reactivity for different substrates using transferable data-driven collective variablesSudip Das, Umberto Raucci, Rui P P Neves, et al.Journal of Chemical Theory and Computation|July 14, 2022
Solubility of Organic Salts in Solvent-Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations ApproachZoran Bjelobrk, Ashwin Kumar Rajagopalan, Dan Mendels, et al.Progress in Neuro-Psychopharmacology & Biological Psychiatry|July 11, 2017
The impact of methylphenidate and its enantiomers on dopamine synthesis and metabolism in vitroJasmin Bartl, Ferruccio Palazzesi, Michele Parrinello, et al.The Journal of Physical Chemistry. B|May 21, 2008
DFT research on the dehydroxylation reaction of pyrophyllite 1. First-principle molecular dynamics simulationsEsther Molina-Montes, Davide Donadio, Alfonso Hernández-Laguna, et al.Journal of the American Chemical Society|July 18, 2002
First-principles study of aqueous hydroxide solutionsBin Chen, Jung Mee Park, Ivaylo Ivanov, et al.Nature Communications|May 12, 2021
Confinement effects and acid strength in zeolitesEmanuele Grifoni, GiovanniMaria Piccini, Johannes A Lercher, et al.Journal of Chemical Theory and Computation|December 12, 2024
Descriptor-Free Collective Variables from Geometric Graph Neural NetworksJintu Zhang, Luigi Bonati, Enrico Trizio, et al.Biophysical Journal|June 19, 2007
Insight into the folding inhibition of the HIV-1 protease by a small peptideMassimiliano Bonomi, Francesco L Gervasio, Guido Tiana, et al.Pageof 28