Computational Structure and Force Determination for Lipid Nanoconstructs

We study computationally the critical interactions between an Atomic Force Microscopy (AFM) tip and different lipid nanoconstructs, both locally ordered and disordered. We developed a multiscale computational model that elucidates the complex molecular mechanisms underpinning the experimentally observed AFM tip-lipid interaction. The model comprises various arrangements of 1-palmitoyl-2-oleoyl-glycero-3-phosphocholine (POPC) lipids on a substrate and a pyramidal-shaped amorphous silica AFM tip. Our study delves into the intricate forces at play at the lipid membrane surface during penetration, and the energy landscape that governs the mechanically interaction between different constructs during AFM tip indentation. Furthermore, we extend our investigation to examine the local mechanics, the packing, and the size-dependent mechanics of the system. Eventually we are developing a structure force relationship to uniquely relate different experimental force patterns with local packing. The insights derived from this study are anticipated to significantly influence the future design of lipid-based nanoscale constructs.