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Nanoscale|April 12, 2016
The interaction with gold suppresses fiber-like conformations of the amyloid β (16-22) peptideLuca Bellucci, Albert Ardèvol, Michele Parrinello, et al.Proceedings of the National Academy of Sciences of the United States of America|March 11, 2010
Molecular basis of cyclooxygenase enzymes (COXs) selective inhibitionVittorio Limongelli, Massimiliano Bonomi, Luciana Marinelli, et al.Npj Computational Materials|September 29, 2025
Fast and Fourier features for transfer learning of interatomic potentialsPietro Novelli, Giacomo Meanti, Pedro J Buigues, et al.Journal of the American Chemical Society|November 19, 2011
Investigating the mechanism of substrate uptake and release in the glutamate transporter homologue Glt(Ph) through metadynamics simulationsGiovanni Grazioso, Vittorio Limongelli, Davide Branduardi, et al.Journal of Chemical Information and Modeling|April 10, 2026
Enzyme Reset: Water-Mediated Tautomerization Restores the Catalytic Asparagine in Protein O-Fucosyltransferase 1Òscar Vidal-Gironès, Enrico Trizio, Peilin Kang, et al.Physical Review Letters|October 2, 2009
Superionic conduction in substoichiometric LiAl alloy: an ab initio studyClotilde S Cucinotta, Giacomo Miceli, Paolo Raiteri, et al.Proceedings of the National Academy of Sciences of the United States of America|December 7, 2023
The role of dynamics in heterogeneous catalysis: Surface diffusivity and N2 decomposition on Fe(111)Luigi Bonati, Daniela Polino, Cristina Pizzolitto, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|July 7, 2011
Intramolecular weak interactions in the thermodynamic stereoselectivity of copper(II) complexes with carnosine-trehalose conjugatesGiuseppa I Grasso, Giuseppe Arena, Francesco Bellia, et al.The Journal of Chemical Physics|January 5, 2026
Theory meets experiment in ammonia decomposition on Li14Cr2N8O: From order to disorder under reaction conditionsFrancesco Mambretti, Umberto Raucci, Oscar Gómez-Cápiro, et al.Journal of the American Chemical Society|October 3, 2009
Phase selection and energetics in chiral alkaline Earth tartrates and their racemic and meso analogues: synthetic, structural, computational, and calorimetric studiesLeah N Appelhans, Monica Kosa, A V Radha, et al.Pageof 28