Towards a high-throughput modelling of transition metal ions reactivity induced by their interactions with disordered Macromolecules. Dynamic methods and statistical mechanics. Introduction to Monte Carlo (MC) and Molecular dynamics (MD) algorithm. Coupling dynamics with external forces: towards complicate manipulations of macromolecular assemblies. Advanced models of electrostatic interactions. From empirical models to density-functional theory, passing through tight-binding approximations.
INTERNATIONAL WORKSHOP ON COMPUTATIONAL CHEMISTRY AND MOLECULAR MODELING IN DRUG DESIGN
Giovanni La Penna
2018
Abstract
Towards a high-throughput modelling of transition metal ions reactivity induced by their interactions with disordered Macromolecules. Dynamic methods and statistical mechanics. Introduction to Monte Carlo (MC) and Molecular dynamics (MD) algorithm. Coupling dynamics with external forces: towards complicate manipulations of macromolecular assemblies. Advanced models of electrostatic interactions. From empirical models to density-functional theory, passing through tight-binding approximations.File in questo prodotto:
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