Nicolas Ferré

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Aix-Marseille University

France

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Professor Nicolas Ferré is a faculty member at Aix-Marseille University in France. His research focuses on quantum mechanics/molecular mechanics (QM/MM) methodologies, particularly in the context of photoactive biomolecules and electrostatic interactions. Recent publications include advancements in periodic boundary conditions, electrostatic potential fitting, and the modeling of biomolecular photochemistry. He is dedicated to exploring the intricacies of rhodopsin modeling and solvent effects in molecular systems.

Recent Grants

Grant: Close

Molecular origin and modulation of the color in firefly bioluminescence

Open Date: 2017-01-01

Close Date: 2020-12-01

Grant: Close

Anabaena Sensory Rhodopsin: A biological model system to decipher the quantum mechanics of photochemical reactions through conical intersections

Open Date: 2014-01-01

Close Date:

Articles (20)

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2025

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2020

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2020

Collaborators (7)

Cheol Ho Choi

Professor

Kyungpook National University

SOUTH KOREA

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Maguy Jaber

Professor

Sorbonne Université

FRANCE

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Alejandro Blanco-Gonzalez

Graduate Teaching/Research Assistant

Bowling Green State University

UNITED STATES

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Elisa Pieri

Assistant Professor

University of North Carolina at Chapel Hill

UNITED STATES

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Miquel Huix-Rotllant

Aix-Marseille University

FRANCE

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Pierre Thureau

Aix-Marseille University

FRANCE

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Laura Milena Pedraza González

Assistant Professor of Physical Chemistry

University of Pisa

ITALY

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Nicolas Ferré

Research Interests

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About

Recent Grants

Articles (20)

Tribute to Massimo Olivucci

Analytic Gradients and Periodic Boundary Conditions for Direct Reaction Field Polarizable QM/MM with Electrostatic Potential Fitting

Efficient Free Energies from a Simplified Electrostatic Embedding QM/MM Approach Based on Electrostatic Potential Fitted Operators

Efficient Polarizable QM/MM Using the Direct Reaction Field Hamiltonian with Electrostatic Potential Fitted Multipole Operators

Analytic Gradients for the Electrostatic Embedding QM/MM Model in Periodic Boundary Conditions Using Particle-Mesh Ewald Sums and Electrostatic Potential Fitted Charge Operators

Modeling pH-Dependent Biomolecular Photochemistry

Investigating the Origin of Automatic Rhodopsin Modeling Outliers Using the Microbial Gloeobacter Rhodopsin as Testbed

An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators

Photochemistry of Thymine in Solution and DNA Revealed by an Electrostatic Embedding QM/MM Combined with Mixed-Reference Spin-Flip TDDFT

Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-dependent Density-Functional Theory

Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods

Automatic Rhodopsin Modeling with Multiple Protonation Microstates

Stressing the differences in alizarin and purpurin dyes through UV-visible light absorption and 1H-NMR spectroscopies

Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state

Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem Size

Choosing the right molecular machine learning potential

Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome

Improved evaluation of spin-polarization energy contributions using broken-symmetry calculations

UV Photochemistry of Acetylacetaldehyde Trapped in Cryogenic Matrices

Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome

Collaborators (7)

Cheol Ho Choi

Maguy Jaber

Alejandro Blanco-Gonzalez

Elisa Pieri

Miquel Huix-Rotllant

Pierre Thureau

Laura Milena Pedraza González

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