Molecular modeling of aquaporins and artificial transmembrane channels: a mini-review and perspective for plants

Aquaporins (AQPs) are a family of transmembrane channels found across various kingdoms, including archaea, eubacteria, fungi, plants, and animals. These proteins play a crucial role in transporting water and small solutes across biological cell membranes and maintaining the osmotic balance of living cells. Consequently, numerous recent studies have focused on comprehending their behavior, particularly in plants. Five major groups of AQPs have been identified in plants, but there are still unanswered questions regarding their physiological functions. In this context, it is noteworthy that the majority of studies utilizing Molecular Modeling have been conducted in the field of animal/medical science. Furthermore, AQPs function as highly selective nano-filters, which can serve as chemical building blocks for the development and inspiration of biomimetic membranes used in water purification. This creates a gap in accurately portraying AQPs since Molecular Simulations provide access to information that is typically inaccessible through experiments. Likewise, substantial efforts have been dedicated to creating artificial nanochannels with enhanced properties. These advancements have the potential to aid humanity, as well as plants, in addressing water stress-an ongoing problem that will be exacerbated by Climate Change. This brief review aims to revisit and discuss significant computational studies pertaining to plant AQPs and artificial transmembrane channels. Through this exploration, we intend to demonstrate how the Molecular Modeling community can and should contribute to understanding the properties and functions of plant AQPs, as well as the creation of novel nanotechnology-based artificial channels.