Significance of triple torsional correlations in proteins.

ABSTRACT: The free energy landscape (FEL) of a given complex molecular system is fundamentally the joint probability density of its many comprising degrees of freedom (DOFs). Computation of a complete FEL at atomistic scale is unfortunately intractable for a typical biomolecular system. The challenge of entropy calculation comes from various correlations among different DOFs. The common strategy to treat such complexity is expansion of the full correlation into various orders of local correlations. In reality, expansion is usually cut off at the second order (i.e. pairwise interactions) for protein torsional correlations without reliable estimation of the resulting error. Here, we estimated the mutual information of different torsion sets and found that triple correlations were significant fo

SUBMITTER: Long S 

PROVIDER: S-EPMC9064167 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature