Probabilistic structural dynamics of protein folding

摘要

We consider stochastic modeling of protein folding. The protein folding problem requires understanding the characteristics of the folded shape and of the folding process. Recent advances in experimental study of protein folding lead to measurements of mean-square displacements of atoms in proteins, via X-ray diffraction and elastic incoherent neutron scattering. We propose to use techniques from probabilistic structural dynamics in the understanding of statistical characteristics such as mean-square displacements for protein folding. Stationary mean-square displacements of atoms in a protein is expressed in terms of potential energy. Non-stationary mean-square displacements can be obtained by numerically solving stochastic differential equations for the motion of atoms or the associated Fokker–Planck equations.