In some cases more complicated approaches to refinement of macromolecular structures are not necessary

Abstract

The manuscript `Modeling a unit cell: crystallographic refinement procedure using the biomolecular MD simulation platform Amber' presents a novel protein structure refinement method claimed to offer improvements over traditional techniques like Refmac5 and Phenix. Our re-evaluation suggests that while the new method provides improvements, traditional methods achieve comparable results with less computational effort.

Keywords

• protein structure refinement
• amber
• molecular dynamics
• maximum-likelihood