The multi-dimensional generalized Langevin equation for conformational motion of proteins

HS Lee and SH Ahn and EF Darve, JOURNAL OF CHEMICAL PHYSICS, 150, 174113 (2019).

DOI: 10.1063/1.5055573

Using the generalized Langevin equation (GLE) is a promising approach to build coarse grained (CG) models of molecular systems since the GLE model often leads to more accurate thermodynamic and kinetic predictions than Brownian dynamics or Langevin models by including a more sophisticated friction with memory, The GLE approach has been used for CG coordinates such as the center of mass of a group of atoms with pairwise decomposition and for a single CG coordinate, We present a GLE approach when CG coordinates are multiple generalized coordinates, defined, in general, as nonlinear functions of microscopic atomic coordinates. The CG model for multiple generalized coordinates is described by the multidimensional GLE from the Mori-Zwanzig formalism, which includes an exact memory matrix. We first present a method to compute the memory matrix in a multidimensional GLE using trajectories of a full system. Then, in order to reduce the computational cost of computing the multidimensional friction with memory, we introduce a method that maps the GLE to an extended Markovian system. In addition, we study the effect of using a nonconstant mass matrix in the CG model. In particular, we include mass dependent terms in the mean force. We used the proposed CC model to describe the conformational motion of a solvated alanine dipeptide system, with two dihedral angles as the CG coordinates. We showed that the CG model can accurately reproduce two important kinetic quantities: the velocity autocorrelation function and the distribution of first passage times. Published under license by ATP Publishing

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