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ACS Catalysis|February 12, 2026
Mechanism of Bacterial Arginine N‑Glycosylation: A Chemically Challenging Post-Translational ModificationBeatriz Piniello, Ana García-García, Fabio Pietrucci, et al.Plos Computational Biology|November 17, 2010
Exploring the universe of protein structures beyond the Protein Data BankPilar Cossio, Antonio Trovato, Fabio Pietrucci, et al.Chemical Communications (Cambridge, England)|February 8, 2018
Synthesis of (d)-erythrose from glycolaldehyde aqueous solutions under electric fieldGiuseppe Cassone, Jiri Sponer, Judit E Sponer, et al.Journal of Chemical Theory and Computation|April 15, 2024
Data-Driven Path Collective VariablesArthur France-Lanord, Hadrien Vroylandt, Mathieu Salanne, et al.Journal of Chemical Information and Modeling|March 19, 2019
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and ShapeAndrea Basciu, Giuliano Malloci, Fabio Pietrucci, et al.The Journal of Physical Chemistry Letters|August 8, 2022
Transition Rates and Efficiency of Collective Variables from Time-Dependent Biased SimulationsKaren Palacio-Rodriguez, Hadrien Vroylandt, Lukas S Stelzl, et al.Physical Chemistry Chemical Physics : PCCP|April 30, 2025
Structural transitions at the bilayer graphene-methanol interface from ab initio molecular dynamicsFlavio Siro Brigiano, Thomas Thévenet, Alexis Markovits, et al.Cellular and Molecular Life Sciences : CMLS|May 21, 2018
Combining theoretical and experimental data to decipher CFTR 3D structures and functionsBrice Hoffmann, Ahmad Elbahnsi, Pierre Lehn, et al.Scientific Reports|August 2, 2017
Novel electrochemical route to cleaner fuel dimethyl etherGiuseppe Cassone, Fabio Pietrucci, Franz Saija, et al.Journal of Chemical Theory and Computation|September 26, 2025
Robust Conformational Space Exploration of Cyclic Peptides by Combining Different MD Protocols and Force FieldsSamuel Murail, Jaysen Sawmynaden, Akli Zemirli, et al.Pageof 8