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).