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Proteins|August 31, 2007
The role of Li+, Na+, and K+ in the ligand binding inside the human acetylcholinesterase gorgeGabriele Petraglio, Manuela Bartolini, Davide Branduardi, et al.Nature Communications|November 26, 2024
Molecular-scale insights into the electrical double layer at oxide-electrolyte interfacesChunyi Zhang, Marcos F Calegari Andrade, Zachary K Goldsmith, et al.The Journal of Physical Chemistry Letters|July 17, 2020
Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics StudyRiccardo Capelli, Wenping Lyu, Viacheslav Bolnykh, et al.Proceedings of the National Academy of Sciences of the United States of America|September 15, 2025
Weighted active space protocol for multireference machine-learned potentialsAniruddha Seal, Simone Perego, Matthew R Hennefarth, et al.Proceedings of the National Academy of Sciences of the United States of America|February 25, 2017
Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulationsFederica Moraca, Jussara Amato, Francesco Ortuso, et al.Nucleic Acids Research|November 8, 2014
G-triplex structure and formation propensityLinda Cerofolini, Jussara Amato, Andrea Giachetti, et al.ACS Catalysis|November 19, 2025
No Time for Nitrides: How Cobalt Alloying Promotes Iron Catalysts for Ammonia DecompositionSimone Perego, Maximilian Purcel, Yannick Baum, et al.Journal of the American Chemical Society|December 26, 2023
Cation Chloride Cotransporter NKCC1 Operates through a Rocking-Bundle MechanismManuel José Ruiz Munevar, Valerio Rizzi, Corinne Portioli, et al.Proceedings of the National Academy of Sciences of the United States of America|January 13, 2012
Sampling protein motion and solvent effect during ligand bindingVittorio Limongelli, Luciana Marinelli, Sandro Cosconati, et al.Advanced Science (Weinheim, Baden-Wurttemberg, Germany)|November 14, 2025
Coverage-Dependent Structural Evolution of CoBr2 at the Au(111) InterfaceSamuel Kerschbaumer, Martin Ondráček, Sebastien E Hadjadj, et al.Pageof 28