Lecture
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21 Sep 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Intermolecular Forces: Hydrogen bonding, Electrostatic interactions, London forces
26 Sep 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Molecular clusters, Supramolecular assemblies
28 Sep 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Thermodynamics: General introduction, Thermodynamic variables and potentials, Thermodynamic laws, Variational formulation of equilibrium conditions
03 Oct 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Statistical Mechanics: Gibbs ensemble, Mechanical system, Generalized coordinates, Lagrangian formalism
05 Oct 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Statistical Mechanics: Lagrangian and Hamiltonian formalism, Hamilton's equation, Phase space
10 Oct 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Statistical Mechanics: Properties of Hamiltonian systems, Conservation laws, Canonical transformation, Poisson brackets, Liouville's operator, Equation of motion of dynamical variables
12 Oct 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Statistical Mechanics: Properties of Hamiltonian systems, Conservation laws, Canonical transformation, Poisson brackets, Liouville's operator, Equation of motion of dynamical variables
17 Oct 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Statistical Mechanics: Microcanonical ensemble, Canonical ensemble
19 Oct 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Thermodynamics: Gibbs free energy, Reaction free energy, Chemical equilibrium
24 Oct 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Molecular Dynamics: Definition, Introduction to molecular dynamics, Foundations of molecular simulations, Limits and approximations
26 Oct 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Molecular Dynamics: Overview of the basic ingredients (Energy potential, Force fields, Numerical integrators)
31 Oct 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Molecular Dynamics: Energy potential (classical, QM/MM, empirical potentials)
07 Nov 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Molecular Dynamics: Force field terms (bonding, bending, torsion, non-covalent interactions)
09 Nov 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Molecular Dynamics: Coordinate and Velocity initialization
14 Nov 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Molecular Dynamics: Numerical Integrators (velocity Verlet, Leapfrog)
16 Nov 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Molecular Dynamics: Numerical Integrators (velocity Verlet, Leapfrog)
21 Nov 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Treatment of Boundary Conditions, Finite-size Effects, Boundary Effects, Introduction to Periodic Boundary Conditions
23 Nov 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Periodic Boundary Conditions: Long-range Interactions, Ewald Sums, Reaction Field. Non-Periodic Boundary Conditions: GLOB Model.
28 Nov 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Implicit solvent and continuum electrostatic modeling
30 Nov 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Computational Spectroscopy: Configurational Sampling and Spectroscopic Calculations
05 Dec 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Structural Properties: Distribution Functions, Correlation Functions, Radial Distribution Functions
07 Dec 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Monte Carlo Methods for Molecular Simulations: Numerical Integration, Importance samplig, Metropolis Algorithm, Simulated Annealing
12 Dec 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Free Energy Methods: Thermodynamic Integration, Free energy perturbation, Umbrella Sampling, Metadynamics, Jarzinski method, Adiabatic free energy
14 Dec 2023 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Molecular Modeling Applications: Lipid Membrane Structure and Dynamics and Solvent Coordination of Hydrated Ions
11 Jan 2024 (2h 00m)
Giuseppe Brancato - Course (teaching activity) - Face to face
Molecular Modeling Applications: Simulation of the Kv ion channel
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