Everything You Want to Know About Coarse‐Graining and Never Dared to Ask: Macromolecules as a Key Example
Marina Guenza
Abstract
ABSTRACT Coarse‐graining (CG) is transforming the study of molecular systems, allowing researchers to explore by computer simulations larger and more complex structures than ever before. Continued advancements in CG techniques are making simulations more efficient, establishing this approach as a cornerstone for designing innovative materials and eco‐friendly alternatives to traditional plastics. Additionally, CG methods are becoming indispensable for unraveling the complexities and functional mechanisms of large‐scale macromolecular machines within cells. Yet, crafting an effective coarse‐grained model demands a nuanced understanding of its advantages and limitations. Faster simulations come at the cost of molecular detail and accuracy in some properties, so that it is essential to balance computational efficiency with the specific needs of the system one wants to simulate. By asking the right questions, researchers can select models that offer the desired benefits while managing trade‐offs. This article delves into the potential of different CG models and the compromises inherent in their adoption, highlighting their role in shaping the future of material science and biophysics.