A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

Daniele Loco, Étienne Polack, Stefano Caprasecca, +4

Journal of Chemical Theory and Computation

EngineeringComputational ChemistryChemistryElectronic ExcitationsSolvent Et +16

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding

Daniele Loco, Louis Lagardère, Stefano Caprasecca, +3

Journal of Chemical Theory and Computation

Quantum DynamicEngineeringMolecular BiologyComputational ChemistryMd Propagation +14

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

Daniele Loco, Louis Lagardère, G. Andrés Cisneros, +5

Chemical Science

Excited State PropertyEngineeringPhysicsNatural SciencesApplied Physics +12

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

Daniele Loco, Sandro Jurinovich, Lorenzo Cupellini, +2

Photochemical & Photobiological Sciences

EngineeringPhysicsNatural SciencesApplied PhysicsEmbedded Molecules +9

Computationally driven discovery of SARS-CoV-2 M^proinhibitors: from design to experimental validation

Léa El Khoury, Zhifeng Jing, Alberto Cuzzolin, +32

Chemical Science

The Dynamic Origin of Color Tuning in Proteins Revealed by a Carotenoid Pigment

Daniele Loco, Francesco Buda, Johan Lugtenburg, +1

The Journal of Physical Chemistry Letters

Microscopic OriginCarotenoid PigmentMolecular BiologySpectral TuningPhototropin +16

Atomistic Polarizable Embeddings: Energy, Dynamics, Spectroscopy, and Reactivity

Daniele Loco, Louis Lagardère, Olivier Adjoua, +1

Accounts of Chemical Research

A fast but accurate excitonic simulation of the electronic circular dichroism of nucleic acids: how can it be achieved?

Daniele Loco, Sandro Jurinovich, Lorenzo Di Bari, +1

Physical Chemistry Chemical Physics

Magnetic ResonanceMolecular BiologyComputational ChemistryAccurate Excitonic SimulationExciton Model +20

Polarizable QM/Classical Approaches for the Modeling of Solvation Effects on UV–Vis and Fluorescence Spectra: An Integrated Strategy

Daniele Loco, Natalia Gelfand, Sandro Jurinovich, +3

The Journal of Physical Chemistry A

EngineeringExcitation Energy TransferComputational ChemistryChemistrySolvation Effects +17

<scp>QM</scp>/<scp>AMOEBA</scp> description of properties and dynamics of embedded molecules

Michele Nottoli, Mattia Bondanza, Patrizia Mazzeo, +7

Wiley Interdisciplinary Reviews Computational Molecular Science

EngineeringMolecular BiologyComputational ChemistryChemistryMolecular Dynamics +15