Chapter 7: Methods to Trace Conformational Transitions

Enzyme catalysis is often coupled to conformational transitions. Understanding causes and consequences of such motions in cellular processes relies on molecular simulations. Currently, common simulation methods like molecular dynamics are only applicable to small proteins displaying motions in the microsecond time range. In contrast, processes in nature can take place in timescales of microseconds to few years. In this chapter we review the computational methods designed to study conformational transitions beyond those limitations.