Details
Title
Sulpizi, Marialore
Sciper ID
153496
Affiliated labs
LCBC
Publications
A Variational Definition of Electrostatic Potential Derived Charges
A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution
Applications of density functional theory-based methods in medicinal chemistry
Electron transfer induced dissociation of chloro-cyano-benzene radical anion: driving chemical reactions via charge restraints
Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
Molecular dynamics studies of caspase-3
Optical properties of molecules in solution via hybrid TDDFT/MM simulations
Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states
Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations
Structure-based thermodynamic analysis of caspases reveals key residues for dimerization and activity
A hybrid TDDFT/MM investigation of the optical properties of aminocoumarins in water and acetonitrile solution
Applications of density functional theory-based methods in medicinal chemistry
Electron transfer induced dissociation of chloro-cyano-benzene radical anion: driving chemical reactions via charge restraints
Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
Molecular dynamics studies of caspase-3
Optical properties of molecules in solution via hybrid TDDFT/MM simulations
Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states
Reaction mechanism of caspases: Insights from QM/MM Car-Parrinello simulations
Structure-based thermodynamic analysis of caspases reveals key residues for dimerization and activity
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Sulpizi, M.
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