Showing results (1-10 of 145) with videos related to
Sort By:
Pageof 15
Current Opinion in Structural Biology|April 17, 2024
How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithmsGiulia Rossetti, Davide MandelliThe Journal of Chemical Physics|November 4, 2025
Fine tuning of long-range interactions to describe the binding of adamantane and diamantane derivatives to a Cucurbit[7]uril-based synthetic receptor: Insights from metadynamics simulationsAmal Vijay, Giacomo Salvadori, Frank Biedermann, et al.Journal of Chemical Information and Modeling|February 20, 2026
MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC SimulationsSachin Shivakumar, Giorgia Frumenzio, Francesco Musiani, et al.The Journal of Physical Chemistry Letters|February 10, 2025
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR MeasurementsGia Linh Hoang, Manuel Röck, Aldo Tancredi, et al.Expert Opinion on Drug Discovery|February 15, 2025
High performance-oriented computer aided drug design approaches in the exascale eraAndrea Rizzi, Davide MandelliNanoscale|June 16, 2020
Friction of physisorbed nanotubes: rolling or sliding?Davide Mandelli, Roberto GuerraProgress in Molecular Biology and Translational Science|August 26, 2017
Structural Modeling of Human Prion Protein's Point MutationsGiulia Rossetti, Paolo CarloniPhysical Review Letters|July 24, 2020
Metadynamics of PathsDavide Mandelli, Barak Hirshberg, Michele ParrinelloCurrent Topics in Medicinal Chemistry|September 25, 2013
Computational studies on the prion proteinGiulia Rossetti, Salvatore Bongarzone, Paolo CarloniJournal of Chemical Theory and Computation|November 26, 2015
Local Fluctuations and Conformational Transitions in ProteinsRocco Caliandro, Giulia Rossetti, Paolo CarloniPageof 15