Abstract
Understanding complex biological processes such as regulation of enzymes requires development and application of new mathematical and computational models, tools and/or protocols, including homology-based modeling (HM) and molecular dynamics (MD) simulations. We demonstrate how these in silico methods can be used to advance our understanding of complex processes using the allosteric regulation of soluble guanynyl cyclase (sGC) as an example. Future directions for the sGC research are also identified.