Simulation of Macromolecular Liquids with the Adaptive Resolution Molecular Dynamics Technique

TL;DR

This paper extends the adaptive resolution molecular dynamics technique to simulate macromolecular liquids, specifically alkane chains, enabling efficient multiscale modeling while maintaining structural accuracy.

Contribution

The authors develop and validate modifications to AdResS for large molecules, facilitating accurate and robust simulations of macromolecular liquids across various scientific fields.

Findings

Structural properties match full atomistic simulations

Method is robust for different alkane chain lengths

Applicable to diverse macromolecular systems

Abstract

We extend the application of the adaptive resolution technique (AdResS) to liquid systems composed of alkane chains of different lengths. The aim of the study is to develop and test the modifications of AdResS required in order to handle the change of representation of large molecules. The robustness of the approach is shown by calculating several relevant structural properties and comparing them with the results of full atomistic simulations. The extended scheme represents a robust prototype for the simulation of macromolecular systems of interest in several fields, from material science to biophysics.