Recent Advances and Challenges

These applications, albeit focused on peptides and proteins, demonstrate the potential of the SDEL algorithm to study conformational dynamics of 

The major limitation of the SDEL algorithm is the inaccessibility of absolute times and computation of rates. A promising algorithm called milestoning 

Computational methods used to extend the time scale of atomically detailed simulations have improved in the last 15 years. Accurate MTS simulations, with computational gains up to a factor of 10, have extended the applicability of molecular dynamics simulations and refinements in the computation of medivun-range forces could provide stable results with increasing speedups. It is apparent that stability limitations will prevent the extension of these algorithms to the range of time scales that are needed to study many processes of interest, however. On the other hand, reaction path approaches can be used 

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