Advances in the Application and Development of Non-Linear Global Optimization Techniques in Computational Structural Biology

Abstract

Computational structural biology is an important, growing research area that includes diverse problems, such as protein structure prediction, computational molecular assembly, and computer-assisted drug design problems, that include protein-ligand binding, protein-protein, protein-RNA, and protein-DNA docking, as well as computer assisted wet-laboratory structure resolving problems, like registration, reconstruction, and refinement. The focus of this special section is on the application of non-linear optimization to problems in structural biology, thus turning the spotlight on a growing area of interdisciplinary research that brings together expertise in meta-heuristic optimization and computational structural biology. The five articles included in this section provide a glimpse of the diversity of work in this area, highlighting the adaptation and use of a variety of state-of-the-art meta-heuristics for a range of problems linked to the wider area of structural biology.