30 citations · 46 across the 4 of their papers we have counts for
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Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
Thomas P. Fay, Nicolas Ferré, Miquel Huix-Rotllant
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitati…
An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators
Simone Bonfrate, Nicolas Ferré, Miquel +1
Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfully describe the properties of biological macromolecules. However, most QM/MM methodologies are constrained t…
Analytic energy, gradient, and hessian of electrostatic embedding QM/MM based on electrostatic potential fitted atomic charges scaling linearly with the MM subsystem size
Miquel Huix-Rotllant, Nicolas Ferré
Electrostatic potential fitting method (ESPF) is a powerful way of defining atomic charges derived from quantum density matrices fitted to reproduce a quantum mechanical charge dis…
Sampling the protonation states: pH-dependent UV absorption spectrum of a polypeptide dyad
Elisa Pieri, Vincent Ledentu, Nicolas Ferré
When a chromophore interacts with titrable molecular sites, the modeling of its photophysical properties requires to take into account all their possible protonation states. We hav…