A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation

TL;DR

This paper introduces an adaptive resolution molecular dynamics simulation method for modeling a polymer in solvent, dynamically adjusting solvent detail levels to accurately capture static and dynamic properties.

Contribution

It presents a novel adaptive resolution scheme that allows solvent molecules to change resolution on-the-fly, enabling efficient and accurate simulations of polymers in solution.

Findings

Accurately reproduces static properties of the polymer and solvent

Successfully models dynamic behavior with adaptive resolution

Demonstrates efficient exchange of molecules between regions

Abstract

We report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a certain radius from the polymer's center of mass with a high level of detail, while a lower coarse-grained resolution is used for the more distant solvent. The high resolution sphere moves with the polymer and freely exchanges molecules with the low resolution region through a transition regime. The solvent molecules change their resolution and number of degrees of freedom on-the-fly. We show that our approach correctly reproduces the static and dynamic properties of the polymer chain and surrounding solvent.