Molecular Modeling of Aquaporins and Artificial Transmembrane Channels: a mini-review and perspective for plants

Abstract

Aquaporins (AQPs) are a family of transmembrane channels that are found from archaea, eubacteria, and fungi kingdoms to plants and animals. These proteins play a major role in water and small solutes transport across biological cell membranes and maintain the osmotic balance of living cells. In this sense, many works in recent years have been devoted to understanding their behavior, including in plants, where 5 major groups of AQPs have been identified, whose physiological function details still have open questions waiting for an answer. In this direction, we observed in the literature very few Molecular Modeling studies focusing on plant AQPs. It creates a gap in the proper depiction of AQPs since Molecular Simulations allow us to get information that is usually inaccessible by experiments. Likewise, many efforts have been made to create artificial nanochannels with improved properties. It has the potential to help humanity (and plants) to face water stress -- a current problem that will be worsened by Climate Change. In this short review, we will revisit and discuss important computational studies about plant aquaporins and artificial transmembrane channels. With this, we aim to show how the Molecular Modeling community can (and should) help to understand plants' AQPs properties and function and how we can create new nanotechnology-based artificial channels.