ABSTRACT
Whereas the second half of the 20th century was notable for having seen the development and application of techniques for solving the three-dimensional structures of biological macromolecules, the 21st century may well be that in which the internal dynamics required for function are nally elucidated. Motions in proteins are inherently difcult to characterise in detail, due to their wide range of forms and timescales and their inherent anharmonicity due to the irregularity of protein energy surfaces. Therefore, computational methods, such as molecular dynamics simulation, must play a predominant role in sorting out which motions occur and which are required for function.
