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AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

artículo científico publicado en 2018

Directional control and supramolecular protection allowing the chemo- and regioselective transformation of a triamine.

artículo científico publicado en 2009

Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules

artículo científico publicado en 2022

Gating the electron transfer at a monocopper centre through the supramolecular coordination of water molecules within a protein chamber mimic

artículo científico publicado en 2018

Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations.

artículo científico publicado en 2013

Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge

artículo científico publicado en 2007

Molecular recognition and self-assembly special feature: Multipoint molecular recognition within a calix[6]arene funnel complex.

scholarly article

Multicomponent density functional theory with density fitting

scientific article published on 01 May 2019

Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics.

artículo científico publicado en 2018

Simulating Electron Dynamics in Polarizable Environments

artículo científico publicado en 2017

The dramatic effect of N-methylimidazole on trans axial ligand binding to ferric heme: experiment and theory

scientific article published on 01 January 2019

The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations

scientific article published on 01 April 2020

Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN

artículo científico publicado en 2006

Ultrafast flavin photoreduction in an oxidized animal (6-4) photolyase through an unconventional tryptophan tetrad.

artículo científico publicado en 2017

Water binding to FeIII hemes studied in a cooled ion trap: characterization of a strong 'weak' ligand

artículo científico publicado en 2019

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