Residue Interactions Guide Translational Diffusion of Proteins.

ABSTRACT: Diffusion at the molecular level involves random collisions between particles, the structure of local microscopic environments, and interactions among the molecules involved. Sampling all of these aspects, along with correcting for finite-size effects, can make the calculation of infinitely dilute diffusion coefficients computationally difficult. We present a new approach for estimating the translational diffusion coefficient of biomolecular structures by encapsulating these driving forces of diffusion through piecewise assembly of the component residues of the protein structure. By linking the local chemistry of a solvent-exposed patch of a molecule to its contribution to the overall hydrodynamic radius, an accurate prediction of the computationally and experimentally comparable diffusion

SUBMITTER: Fazelpour E 

PROVIDER: S-EPMC11891898 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature