NOTTOLI, MICHELE Statistiche
NOTTOLI, MICHELE
ddX: Polarizable continuum solvation from small molecules to proteins
2024-01-01 Nottoli, M.; Herbst, M. F.; Mikhalev, A.; Jha, A.; Lipparini, F.; Stamm, B.
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics
2024-01-01 Bondanza, Mattia; Nottoli, Tommaso; Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta
QM/AMOEBA description of properties and dynamics of embedded molecules
2023-01-01 Nottoli, M.; Bondanza, M.; Mazzeo, P.; Cupellini, L.; Curutchet, C.; Loco, D.; Lagardere, L.; Piquemal, J. -P.; Mennucci, B.; Lipparini, F.
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library
2022-01-01 Nottoli, M.; Mikhalev, A.; Stamm, B.; Lipparini, F.
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters
2022-01-01 Mancini, G.; Fuse, M.; Lipparini, F.; Nottoli, M.; Scalmani, G.; Barone, V.
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone
2021-01-01 Nottoli, M.; Bondanza, M.; Lipparini, F.; Mennucci, B.
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation
2021-01-01 Nottoli, M.; Nifosi, R.; Mennucci, B.; Lipparini, F.
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain
2021-01-01 Hashem, S; Macaluso, V; Nottoli, M; Lipparini, F; Cupellini, L; Mennucci, B
Multiscale Models for Light-Driven Processes
2021-01-01 Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Granucci, Giovanni; Mennucci, Benedetta
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics
2021-01-01 Macaluso, V.; Hashem, S.; Nottoli, M.; Lipparini, F.; Cupellini, L.; Mennucci, B.
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems?
2020-01-01 Bondanza, Mattia; Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta
Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation
2020-01-01 Cupellini, Lorenzo; Bondanza, Mattia; Nottoli, Michele; Mennucci, Benedetta
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model
2019-01-01 Nottoli, M.; Stamm, B.; Scalmani, G.; Lipparini, F.
The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling
2019-01-01 Cardoso Ramos, Felipe; Nottoli, Michele; Cupellini, Lorenzo; Mennucci, Benedetta
The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria
2018-01-01 Nottoli, Michele; Jurinovich, Sandro; Cupellini, Lorenzo; Gardiner, Alastair T.; Cogdell, Richard; Mennucci, Benedetta
Titolo | Data di pubblicazione | Autore(i) | File |
---|---|---|---|
ddX: Polarizable continuum solvation from small molecules to proteins | 1-gen-2024 | Nottoli, M.; Herbst, M. F.; Mikhalev, A.; Jha, A.; Lipparini, F.; Stamm, B. | |
The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics | 1-gen-2024 | Bondanza, Mattia; Nottoli, Tommaso; Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta | |
QM/AMOEBA description of properties and dynamics of embedded molecules | 1-gen-2023 | Nottoli, M.; Bondanza, M.; Mazzeo, P.; Cupellini, L.; Curutchet, C.; Loco, D.; Lagardere, L.; Piquemal, J. -P.; Mennucci, B.; Lipparini, F. | |
Coarse-Graining ddCOSMO through an Interface between Tinker and the ddX Library | 1-gen-2022 | Nottoli, M.; Mikhalev, A.; Stamm, B.; Lipparini, F. | |
Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters | 1-gen-2022 | Mancini, G.; Fuse, M.; Lipparini, F.; Nottoli, M.; Scalmani, G.; Barone, V. | |
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone | 1-gen-2021 | Nottoli, M.; Bondanza, M.; Lipparini, F.; Mennucci, B. | |
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation | 1-gen-2021 | Nottoli, M.; Nifosi, R.; Mennucci, B.; Lipparini, F. | |
From crystallographic data to the solution structure of photoreceptors: the case of the AppA BLUF domain | 1-gen-2021 | Hashem, S; Macaluso, V; Nottoli, M; Lipparini, F; Cupellini, L; Mennucci, B | |
Multiscale Models for Light-Driven Processes | 1-gen-2021 | Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Granucci, Giovanni; Mennucci, Benedetta | |
Ultrafast Transient Infrared Spectroscopy of Photoreceptors with Polarizable QM/MM Dynamics | 1-gen-2021 | Macaluso, V.; Hashem, S.; Nottoli, M.; Lipparini, F.; Cupellini, L.; Mennucci, B. | |
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? | 1-gen-2020 | Bondanza, Mattia; Nottoli, Michele; Cupellini, Lorenzo; Lipparini, Filippo; Mennucci, Benedetta | |
Successes & challenges in the atomistic modeling of light-harvesting and its photoregulation | 1-gen-2020 | Cupellini, Lorenzo; Bondanza, Mattia; Nottoli, Michele; Mennucci, Benedetta | |
Quantum Calculations in Solution of Energies, Structures, and Properties with a Domain Decomposition Polarizable Continuum Model | 1-gen-2019 | Nottoli, M.; Stamm, B.; Scalmani, G.; Lipparini, F. | |
The molecular mechanisms of light adaption in light-harvesting complexes of purple bacteria revealed by a multiscale modeling | 1-gen-2019 | Cardoso Ramos, Felipe; Nottoli, Michele; Cupellini, Lorenzo; Mennucci, Benedetta | |
The role of charge-transfer states in the spectral tuning of antenna complexes of purple bacteria | 1-gen-2018 | Nottoli, Michele; Jurinovich, Sandro; Cupellini, Lorenzo; Gardiner, Alastair T.; Cogdell, Richard; Mennucci, Benedetta |