Davide Mandelli (D Mandelli)

Publication Activity (10 Years)

Years Active: 2021-2024
Publications (10 Years): 8

Top Topics

Intimate Partner Violence

Walled Carbon Nanotubes

Molecular Dynamics

Top Venues

Journal of chemical information and modeling

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Lukas Müllender, Andrea Rizzi, Michele Parrinello, Paolo Carloni, Davide Mandelli
Effective data-driven collective variables for free energy calculations from metadynamics of paths. PNAS nexus 3 (4) (2024)
Lukas Müllender, Andrea Rizzi, Michele Parrinello, Paolo Carloni, Davide Mandelli
Effective data-driven collective variables for free energy calculations from metadynamics of paths. PNAS nexus 3 (4) (2024)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling (2023)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling 63 (5) (2023)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling 63 (5) (2023)
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, Davide Mandelli, Laura Bonati, Marco De Vivo, Paolo Carloni
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations. Journal of chemical information and modeling (2023)
Bharath Raghavan, Florian Karl Schackert, Andrea Levy, Sophia K Johnson, Emiliano Ippoliti, Davide Mandelli, Jógvan Magnus Haugaard Olsen, Ursula Röthlisberger, Paolo Carloni
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations. Journal of chemical information and modeling 63 (5) (2023)
Davide Mandelli, Michele Parrinello
A modified nudged elastic band algorithm with adaptive spring lengths. The Journal of chemical physics 155 (7) (2021)