C7790 Introduction to Molecular Modelling -1Lesson
3
Intermezzo I
Petr Kulhánek
kulhanek@chemi.muni.cz
National Centre for Biomolecular Research, Faculty of Science
Masaryk University, Kamenice 5, CZ-62500 Brno
PS/2022 Present Form of Teaching: Rev3
C7790 Introduction to Molecular
Modelling
TSM Modelling Molecular Structures
C9087 Computational Chemistry for Structural Biology
C7790 Introduction to Molecular Modelling -2-
Overview
microworldmacroworld
equilibrium (equilibrium constant)
kinetics (rate constant)
free energy
(Gibbs/Helmholtz)
partition function
phenomenological thermodynamics
statistical thermodynamics
microstates
(mechanical properties, E)
states
(thermodynamic properties, G, T,…)
microstate ≠ microworld
C7790 Introduction to Molecular Modelling -3-
Overview
microworldmacroworld
equilibrium (equilibrium constant)
kinetics (rate constant)
free energy
(Gibbs/Helmholtz)
partition function
phenomenological thermodynamics
statistical thermodynamics
microstates
(mechanical properties, E)
states
(thermodynamic properties, G, T,…)
microstate ≠ microworld
physical description
C7790 Introduction to Molecular Modelling -4-
Overview
microworld
Structure
EnergyFunction
macroworld
equilibrium (equilibrium constant)
kinetics (rate constant)
free energy
(Gibbs/Helmholtz)
partition function
phenomenological thermodynamics
statistical thermodynamics
microstates
(mechanical properties, E)
states
(thermodynamic properties, G, T,…)
C7790 Introduction to Molecular Modelling -5-
Overview
microworldmacroworld
equilibrium (equilibrium constant)
kinetics (rate constant)
free energy
(Gibbs/Helmholtz)
partition function
phenomenological thermodynamics
statistical thermodynamics
microstates
(mechanical properties, E)
states
(thermodynamic properties, G, T,…)
microstate ≠ microworld
Description levels (model chemistry):
• quantum mechanics
• semiempirical methods
• ab initio methods
• post-HF methods
• DFT methods
• molecular mechanics
• coarse-grained mechanics
Structure
EnergyFunction
Simulations:
• molecular dynamics
• Monte Carlo simulations
• docking
• …