Molecular simulation and drug design

Computer simulation techniques have become a major tool in the analysis of biomolecular properties and behaviour. These techniques are used extensively in drug and protein design projects, because they can provide information that is complementary to experimental data. Molecular mechanics methods such as energy minimization and molecular dynamics are among the most commonly used simulation techniques for the study of biomolecules. We present here a brief description of some molecular mechanics methods and a few applications examples for biomacromolecules and biomolecular complexes.