ALVAREZ LORENZO, DANIEL, Sapia, Jennifer , Vanni, Stefano
No
Curr. Opin. Cell Biol.
Article
Científica
6
3.559
01/08/2023
001147649300001
In the last decade, molecular dynamics (MD) simulations have become an essential tool to investigate the molecular proper-ties of membrane trafficking processes, often in conjunction with experimental approaches. The combination of MD simu-lations with recent developments in structural biology, such as cryo-electron microscopy and artificial intelligence-based structure determination, opens new, exciting possibilities for future investigations. However, the full potential of MD simu-lations to provide a molecular view of the complex and dy-namic processes involving membrane trafficking can only be realized if certain limitations are addressed, and especially those concerning the quality of coarse-grain models, which, despite recent successes in describing large-scale systems, still suffer from far-from-ideal chemical accuracy. In this review, we will highlight recent success stories of MD simulations in the investigation of membrane trafficking processes, their im-plications for future research, and the challenges that lie ahead in this specific research domain.