MOLECULAR

MODELLING

MOLECULAR MODELLING

encompasses all theoretical methods and

computational techniques used to modelor mimic
the behaviour ofmolecules
Use computers to visualize molecules
-Representing molecular structures numerically
and simulating their behaviour with the equation
of quantum and classical physics

MODELS

APPLICATIONS
Computational chemistry
Drug design
Computational biology
Materials Science

STAGES

STAGES
1.

Models is selected

Common models:
Quantum chemical models
Molecular mechanics Models
2.

Calculation

3.

Calculation must be analyzed