daniele loco
daniele loco
R&D Engineer, Qubit Pharmaceuticals
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A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
D Loco, É Polack, S Caprasecca, L Lagardere, F Lipparini, JP Piquemal, ...
Journal of chemical theory and computation 12 (8), 3654-3661, 2016
Hybrid QM/MM molecular dynamics with AMOEBA polarizable embedding
D Loco, L Lagardère, S Caprasecca, F Lipparini, B Mennucci, ...
Journal of chemical theory and computation 13 (9), 4025-4033, 2017
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
D Loco, L Lagardere, GA Cisneros, G Scalmani, M Frisch, F Lipparini, ...
Chemical science 10 (30), 7200-7211, 2019
Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review
D Loco, L Cupellini
International Journal of Quantum Chemistry, e25726, 2019
The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach
D Loco, S Jurinovich, L Cupellini, MFSJ Menger, B Mennucci
Photochemical & Photobiological Sciences 17, 552-560, 2018
The dynamic origin of color tuning in proteins revealed by a carotenoid pigment
D Loco, F Buda, J Lugtenburg, B Mennucci
The Journal of Physical Chemistry Letters 9 (9), 2404-2410, 2018
Polarizable QM/classical approaches for the modeling of solvation effects on UV–vis and fluorescence spectra: An integrated strategy
D Loco, N Gelfand, S Jurinovich, S Protti, A Mezzetti, B Mennucci
The Journal of Physical Chemistry A 122 (1), 390-397, 2018
A fast but accurate excitonic simulation of the Electronic Circular Dichroism of Nucleic Acids: how can it be achieved?
D Loco, S Jurinovich, L Di Bari, B Mennucci
Physical Chemistry Chemical Physics, 2015
Atomistic polarizable embeddings: energy, dynamics, spectroscopy, and reactivity
D Loco, L Lagardère, O Adjoua, JP Piquemal
Accounts of Chemical Research 54 (13), 2812-2822, 2021
Computationally driven discovery of SARS-CoV-2 M pro inhibitors: from design to experimental validation
L El Khoury, Z Jing, A Cuzzolin, A Deplano, D Loco, B Sattarov, F Hédin, ...
Chemical science 13 (13), 3674-3687, 2022
Solvation effects drive the selectivity in Diels–Alder reaction under hyperbaric conditions
D Loco, R Spezia, F Cartier, I Chataigner, JP Piquemal
Chemical communications 56 (49), 6632-6635, 2020
Critical assessment of solvent effects on absorption and fluorescence of 3HF in acetonitrile in the QM/PCM framework: A synergic computational and experimental study
D Loco, S Protti, B Mennucci, A Mezzetti
Journal of Molecular Structure 1182, 283-291, 2019
A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes
S Caprasecca, L Cupellini, S Jurinovich, D Loco, F Lipparini, B Mennucci
Theoretical Chemistry Accounts 137, 1-9, 2018
Efficient and accurate description of Diels-Alder reactions using density functional theory
D Loco, I Chataigner, JP Piquemal, R Spezia
ChemPhysChem, e202200349, 2022
QM/AMOEBA description of properties and dynamics of embedded molecules
M Nottoli, M Bondanza, P Mazzeo, L Cupellini, C Curutchet, D Loco, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (6), e1674, 2023
Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery
M D'Arcangelo, D Loco, N Gouraud, S Angebault, J Sueiro, P Monmarché, ...
arXiv preprint arXiv:2309.12129, 2023
Polarizable multiscale dynamics for probing solvent and complex environments
D Loco, JP Piquemal
A Hybrid QM/MM method with Polarizable Embedding: from Energies to Dynamics
Simulazione di spettri eccitonici di Dicroismo Circolare di molecole biologiche
Diastereoselectivity in Diels-Alder reactions in solutions
D Loco, I Chataigner, JP Piquemal, R Spezia
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