Preface to Special Topic on Protein Dynamics: Beyond Static Snapshots in Structural Biology.

Abstract

As structural biology moves beyond the over dependence on the static snapshots to a deeper understanding of the role of dynamics in the function of the molecules, it has never been more apparent that experiment, theory, and simulation must be all considered together in our discourse. This special issue of Structural Dynamics is devoted to the subject of protein dynamics and comprises articles that span these areas nicely and show how the combined information coming from them has completely changed the field. The papers include descriptions of new experimental crystallographic evidence on the flexibility of loop dynamics in an enzyme involved in natural product biosynthesis (Han et al., 2016); the effects of quaternary structure on the dynamics of pilin as measured by HD exchange methods (Lento et al., 2016) and as predicted by simulations in hemoglobins (Gupta and Meuwly, 2016); efficient methods for constraining atomic level molecular dynamics trajectories (Chandrasekaran et al., 2016), theory and simulations of assembly of complicated fibrous structures in muscle contraction (Fischer et al., 2016); and theoretical methods for defining sections of proteins that form fairly rigid segments as a dimensionality reduction tool (Streinu, 2016).