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Davide Mandelli

Researcher

Forschungszentrum Jülich

Germany

Research Interests

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Professors in Germany Professors in Molecular Dynamics Molecular Dynamics professors in Germany

Articles (11)

Year:

2026

Year:

2026

Year:

2025

Year:

2025

Year:

2024

Year:

2024

Year:

2024

Year:

2024

Year:

2023

Year:

2023

Year:

2023

Collaborators (12)

Paolo Carloni

Co-director

RWTH Aachen University

GERMANY

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Francesco Musiani

Associate professor

University of Bologna

ITALY

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Michele Parrinello

Prof. in Computational Sciences

Italian Institute of Technology

ITALY

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Thomas Magauer

Professor of Synthesis and Synthetic Methodology

University of Innsbruck

AUSTRIA

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Giulia Rossetti

Prof. Dr

RWTH Aachen

GERMANY

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Frank Biedermann

Karlsruhe Institute of Technology

GERMANY

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Andrea Levy

EPFL (École Polytechnique Fédérale de Lausanne)

SWITZERLAND

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Andrej Antalík

EPFL (École Polytechnique Fédérale de Lausanne)

SWITZERLAND

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Jógvan Magnus Haugaard Olsen

Technical University of Denmark

DENMARK

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Sybille Krauss

Professor

University of Siegen

GERMANY

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Martin Tollinger

University of Innsbruck

AUSTRIA

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Laura Bonati

University of Milano-Bicocca

ITALY

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Davide Mandelli

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Articles (11)

Protonation-dependent substrate release in a bacterial homolog of vesicular glutamate

MiMiCPy-FM: A User-Friendly Force Matching Tool for Extending the Time Scale of QM/MM MD MiMiC Simulations

Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements

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

Effective data-driven collective variables for free energy calculations from metadynamics of paths

MiMiC: A high-performance framework for multiscale molecular dynamics simulations

How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms.

3D DFT by block tensor-matrix multiplication via a modified Cannon's algorithm: Implementation and scaling on distributed-memory clusters with fat tree networks

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations

Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

Kinetic and structural details of urease inactivation by thiuram disulphides

Collaborators (12)

Paolo Carloni

Francesco Musiani

Michele Parrinello

Thomas Magauer

Giulia Rossetti

Frank Biedermann

Andrea Levy

Andrej Antalík

Jógvan Magnus Haugaard Olsen

Sybille Krauss

Martin Tollinger

Laura Bonati

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