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Cover Computational Chemistry

Dynamics Methods  

This chapter focuses on dynamics methods. Especially for complex systems, the ‘static’ inspection of features of the potential energy surface is not sufficient to predict the behaviour of the system described by it. Simulation techniques sample the range of structures that are visited under particular experimental conditions. Molecular dynamics simulations perform this sampling by applying Newton’s laws of motion to the atoms. On the other hand, Monte Carlo simulations use random changes of structure, with an algorithm for accepting or rejecting given changes that results in an overall Boltzmann distribution. Sampled structures can be analysed in terms of average properties, for example using radial distribution functions. The most common application of dynamical simulation methods is the study of biomolecules, their structural variability, and their interactions with other molecules.