Combining Molecular Dynamics and Neutron Reflectometry Techniques to Understand Lipid Transfer Protein Binding Events at the Membrane Interface

Plant lipid transfer proteins (PLTPs) have the ability to bind and transport lipids and are considered as key proteins for plant survival on land. PLTPs play a crucial role in many processes in plants, such as growing, defence against biotic and abiotic stress, lipid barrier deposition, sexual reproduction and signalling. However, the structural and functional investigations of PLTPs are still lacking and their biological role remains elusive. This project aims to gain molecular insights into the activity of PLTPs by combining neutron reflectometry (NR) and molecular dynamic (MD) simulations to study the interaction between PLTPs with free floating membrane systems composed of lipid mixtures which accurately represent the compositions and fluidity of higher plant membranes. NR is a powerful technique for gaining structural insights into dynamic membrane binding processes as it is a nondestructive method which enables us to measure the addition of a protein to a membrane system at physiological conditions. The structural information provided by the NR experiments can be used to generate starting conditions and parameters for MD simulations, which produce a fully atomistic
resolution of the membrane and protein structure during the interaction process, thereby enabling us to refine the experimental model.

Addressed BBSRC Priority Areas
The approach to improve the understanding of plant lipid transfer proteins through the combination of neutron reflectometry and molecular dynamic simulations addresses several BBSRC priority areas. In particular, the approach to refine and support the experimental achieved structural models by using and developing further computational tools relates to the area of 'data driven biology' and 'systems approaches to the biosciences'.
Gaining precise molecular details of plant membrane related phenomena has potential large downstream benefits to our understanding of a wide range of biochemical processes in plants such as pathogen interactions, cell homeostasis and regulation. Thus, the insights of this project can lead to new treatment strategies of plants and therefore improve the efficiency of food production. Hence, the priority area of 'Sustainably enhancing agricultural production' is also addressed through this project.