Stochastic modeling of macromolecules in solution. I. Relaxation processes

Antonino Polimeno, Mirco Zerbetto, Daniel Abergel
2019 Journal of Chemical Physics  
A framework for the stochastic description of relaxation processes in flexible macromolecules, including dissipative effects, is introduced from an atomistic point of view. Projection-operator techniques are employed to obtain multidimensional Fokker-Planck operators governing the relaxation of internal coordinates and global degrees of freedom and depending upon parameters fully recoverable from classic force fields (energetics) and continuum models (friction tensors). A hierarchy of
more » ... of different complexity is proposed in this unified context, aimed primarily at the interpretation of magnetic resonance relaxation experiments. In particular, a model based on a harmonic internal Hamiltonian is discussed as a test case.
doi:10.1063/1.5077065 pmid:31091939 fatcat:hb472gidrzdj5j5vo2yzrv7cdu