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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

Through the use of WebMO, we are able to investigate the structure of the molecule without any of the external factors influencing the structure. This calculation was done using Hartree-Fock Gaussian (6-31G) route which gave us the best representation that was possible within the time constraints. This data set focused on geometry optimization and took 89 calculations to find the ideal structure according to the molecular energies. The overall calculation took 10:20:51. The length is due to the complexity of the molecule and the numerous intramolecular interactions that take place within the molecule.

Results

1. REDIRECTFile(DPPE Structure (2).gif)