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Analysis of Phospholipid Structure through Computational Chemistry

Introduction

Phospholipid geometry is directly influenced by the surrounding environment whether that be due to interactions with water or other molecules. It is rare that we are able to observe a phospholipid without these influences, this is where computational chemistry can be used to better understand the intramolecular interactions and overall structure of phospholipids.

Structure of a Phospholipid

DPPE is the most abundant inner leaflet phospholipid and due to this, the understanding of the molecule is important for medicine and the understanding of the cellular membrane. A saturated phospholipid, it is likely that when in the cell, there will be no kinks in the tail groups of the phospholipid. However, when alone, the structure is unknown.

Structure of DPPE

WebMO Calculations

Results