Phospholipid molecules, first computer

The first computational investigations of phospholipids were undertaken using purely statistical methods to describe overall properties. In the 1980s the simulation of molecules and their behavior using an explicit atomic description was extended to large systems such as proteins and lipids. To simulate the static and dynamic behav-... 

Marcelja-Radic theory and its extensions (20-22) and Jonsson-Wennerstrom theory and its extensions (15-19) do not address the problem of the hydration force on the level of a detailed molecular Hamiltonian. Due to the complexity of the problem perhaps only a computer simulation technique can provide a description on this level. The tremendous usefulness of computer methods in the study of DNA and protein molecules (30, 31) inspires the hope that simulations will also play an important role in the study of biomembrane molecules. The first computer simulations to study the problem of hydration force on phospholipid molecules were performed by Scott (32, 33) and by Kjellander and Marcelja (34, 35). Because these studies were performed seven to eight years ago, the researchers were limited by the computer power available. As a result, the simulations were performed with... 

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