Coarse-grained representation of protein flexibility. Foundations, successes, and shortcomings.
|Title||Coarse-grained representation of protein flexibility. Foundations, successes, and shortcomings.|
|Publication Type||Journal Article|
|Year of Publication||2011|
|Authors||Orozco, Modesto, Orellana Laura, Hospital Adam, Naganathan Athi N., Emperador Agustí, Carrillo Oliver, and Gelpí J L.|
|Journal||Adv Protein Chem Struct Biol|
|Keywords||Databases, Humans, Molecular Dynamics Simulation, Monte Carlo Method, Protein, Proteins|
Flexibility is the key magnitude to understand the variety of functions of proteins. Unfortunately, its experimental study is quite difficult, and in fact, most experimental procedures are designed to reduce flexibility and allow a better definition of the structure. Theoretical approaches have become then the alternative but face serious timescale problems, since many biologically relevant deformation movements happen in a timescale that is far beyond the possibility of current atomistic models. In this complex scenario, coarse-grained simulation methods have emerged as a powerful and inexpensive alternative. Along this chapter, we will review these coarse-grained methods, and explain their physical foundations and their range of applicability.