Concepedia

Rocco Meli

RM

8

Publications

1K

Citations

8

H-Index

2018

Active since

Affiliations

University of Oxford(Current)

California Institute of Technology

Evotec (United Kingdom)

University of Pittsburgh

Rocco Meli is an author at University of Oxford specializing in engineering, molecular simulation, and biophysics.

Top concepts

EngineeringBiophysicsMolecular SimulationPhysicsMolecular DesignNatural SciencesQuantum ChemistryMolecular DynamicsPhysical ChemistryElectronic Structure

Publications per year

2018–2025

8

Publications

8

GNINA 1.0: molecular docking with deep learning

Andrew T. McNutt, Paul Francoeur, Rishal Aggarwal et al. · Journal of Cheminformatics · 2021 · 716 citations · Full text

spyrmsd: symmetry-corrected RMSD calculations in Python

Rocco Meli, Philip C. Biggin · Journal of Cheminformatics · 2020 · 101 citations · Full text

Learning protein-ligand binding affinity with atomic environment vectors

Rocco Meli, Andrew Anighoro, Mike J. Bodkin et al. · Journal of Cheminformatics · 2021 · 64 citations · Full text

Engineering, Machine Learning, Deep Learning +15

GNINA 1.3: the next increment in molecular docking with deep learning

Andrew T. McNutt, Yanjing Li, Rocco Meli et al. · Journal of Cheminformatics · 2025 · 63 citations · Full text

A Versatile Multiple Time Step Scheme for Efficient <i>ab Initio</i> Molecular Dynamics Simulations

Elisa Liberatore, Rocco Meli, Ursula Röthlisberger · Journal of Chemical Theory and Computation · 2018 · 38 citations · Full text

Engineering, Computational Chemistry, Electronic Structure +16

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