Algorithms and Methods in Structural Bioinformatics

The three-dimensional structure and function of molecules present many  challenges and opportunities for developing an understanding of  biological systems. With the increasing availability of molecular  structures and the advancing accuracy of structure predictions and  molecular simulations, the space for algorithmic advancement on many  analytical and predictive problems is both broad and deep. To support  this field, a rich set of methods and algorithms are available,  addressing a variety of important problems such as protein-protein  interactions, the effect of mutations on protein structure and function,  and protein structure determination. Despite recent advancements in the  field, in particular in protein folding with the development of  AlphaFold, many problems still remain unsolved.
In this book we focus  on a number of topics in Structural Bioinformatics: Cryo-EM structural  detection, protein conformational exploration, elucidation of molecular  binding surface using geometry, the effect of mutations, insertions and  deletions on protein structural stability, and protein-ligand binding.