Table 5 : recipes for multiscale modeling
The sequential approach links a series of computational schemes in which
the operative methods at a larger scale utilize the coarse-grained (CG)
representations based on detailed information attained from
smaller-scale methods. Sequential approaches are also known as implicit
or serial methods. The second group of multiscale approaches, the
concurrent methods, are designed to bridge multiple individual scales in
a combined model. Such a model accounts for the different scales
involved in a physical problem concurrently and incorporates some sort
of a handshaking procedure to communicate between the scales. Concurrent
methods are also called parallel or explicit approaches. Another concept
for multiscale simulations is adaptive resolution simulations. Finally,
a number of advanced techniques allow for extending the reach of a
single-scale technique such as MD within certain conditions. Such
methods offer a route to temporal multiscale modeling through enhanced
conformational sampling strategies. While these are a lot to review in
detail, we summarize these methods into the subclasses followed by
references (Table 5) and choose to highlight just some of the more
foundational methods below. There is an entire journal dedicated to MSM,
Multiscale Modeling and Simulation
(https://www.siam.org/journals/mms.php).