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Paolo Carloni

International School for Advanced Studies
Forschungszentrum Jülich
RWTH Aachen University

361

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A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics

2021
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Ligand Affinities within the Open-Boundary Molecular Mechanics/Coarse-Grained Framework (I): Alchemical Transformations within the Hamiltonian Adaptive Resolution Scheme.

2021 Journal of Physical Chemistry B
- Ksenia Korshunova
- Paolo Carloni
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Expanding the boundaries of ligand–target modeling by exascale calculations

2021 Wiley Interdisciplinary Reviews: Computational Molecular Science
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Robust Principal Component Analysis-based Prediction of Protein-Protein Interaction Hot spots (RBHS).

2021 Proteins
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Role and Perspective of Molecular Simulation-Based Investigation of RNA–Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA Binding

2021 Molecules
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NEET proteins as novel drug targets for mitochondrial dysfunction

2021
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An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADP-ribosylation hydrolases inhibitors

2021 bioRxiv
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Targeted Free Energy Perturbation Revisited: Accurate Free Energies from Mapped Reference Potentials.

2021 Journal of Physical Chemistry Letters
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Spinocerebellar ataxia type 14: refining clinicogenetic diagnosis in a rare adult‐onset disorder

2021 Annals of clinical and translational neurology
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Water-Triggered, Irreversible Conformational Change of SARS-CoV-2 Main Protease on Passing from the Solid State to Aqueous Solution.

2021 Journal of the American Chemical Society
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