Davide Mandelli

7PUBLICATIONS
32CO-AUTHORS
Microelectromechanical systems (MEMS)Biomolecular modelling and designFormal methods for softwareStatistical mechanics in chemistryComputational chemistry
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Publications (7)

|Feb 20, 2026
MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC Simulations.

Sachin Shivakumar, Giorgia Frumenzio, Francesco Musiani

|Nov 04, 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 simulations.

Amal Vijay, Giacomo Salvadori, Frank Biedermann

|Feb 10, 2025
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements.

Gia Linh Hoang, Manuel Röck, Aldo Tancredi

|Jul 11, 2024
MiMiC: A high-performance framework for multiscale molecular dynamics simulations.

Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė

|Apr 26, 2024
Effective data-driven collective variables for free energy calculations from metadynamics of paths.

Lukas Müllender, Andrea Rizzi, Michele Parrinello

|Jun 15, 2023
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations.

Bharath Raghavan, Mirko Paulikat, Katya Ahmad

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Frequent Collaborators

7 joint publications

Paolo Carloni

4 joint publications

Bharath Raghavan

4 joint publications

Emiliano Ippoliti

3 joint publications

Giulia Rossetti