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Expert Opinion on Drug Discovery|February 15, 2025
High performance-oriented computer aided drug design approaches in the exascale eraAndrea Rizzi, Davide MandelliPNAS Nexus|April 26, 2024
Effective data-driven collective variables for free energy calculations from metadynamics of pathsLukas Müllender, Andrea Rizzi, Michele Parrinello, et al.Frontiers in Molecular Biosciences|June 27, 2022
Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and PerspectiveKatya Ahmad, Andrea Rizzi, Riccardo Capelli, et al.Journal of Chemical Information and Modeling|June 15, 2023
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM SimulationsBharath Raghavan, Mirko Paulikat, Katya Ahmad, et al.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 MandelliNanoscale|June 16, 2020
Friction of physisorbed nanotubes: rolling or sliding?Davide Mandelli, Roberto GuerraPhysical Review Letters|July 24, 2020
Metadynamics of PathsDavide Mandelli, Barak Hirshberg, Michele ParrinelloEuropean Spine Journal : Official Publication of the European Spine Society, the European Spinal Deformity Society, and the European Section of the Cervical Spine Research Society|March 16, 2011
Posterior spinal instrumentation: biomechanical study on the role of rods on hardware response to axial loadGiuseppe Gioia, Celeste Scotti, Davide Mandelli, et al.Nano Letters|August 16, 2018
Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal MaterialsWengen Ouyang, Davide Mandelli, Michael Urbakh, et al.Physical Review Letters|March 9, 2019
Negative Friction Coefficients in Superlubric Graphite-Hexagonal Boron Nitride HeterojunctionsDavide Mandelli, Wengen Ouyang, Oded Hod, et al.Pageof 13