In recent years, computational simulation methods have greatly enhanced the microscale understanding of biomembrane structures, and their dynamic properties and functions across various fields. Professor Guo Jingjing, Professor Liu Huanxiang and Dr. Li Shu from the Centre for Artificial Intelligence Driven Drug Discovery at Macao Polytechnic University, in collaboration with Professor Mu Yuguang from Nanyang Technological University in Singapore, published a paper titled “Application of computational approaches in biomembranes: From structure to function” in July. The paper was published in WIREs Computational Molecular Science, a top-ranked computational mathematics journal (Citation score: 20.1; Impact factor: 11.4) (https://doi.org/10.1002/wcms.1679).

The paper provides a comprehensive overview of the latest research advancements in computational methods related to biological membranes,  covering research methods and tools such as molecular force fields, model construction, molecular dynamics simulations, and trajectory analysis. Additionally, it delves into the current research trends and existing challenges in computational simulation methods for biomembrane studies, while also providing insights into future research directions. The aim of the paper is to help readers understand the potential and the limitations of emerging computational techniques in studying biomembrane systems and to provide valuable recommendations for future research.