Preferred conformation and molecular packing of phosphatidylethanolamine and phosphatidylcholine.

Publisher Summary This chapter discusses the calculation approaches to determine molecular structure and energy by force-field methods. These include the ab initio method, the force-field method, mechanical model, and energy minimization schemes. Methods for determining the internal energy of an organic molecule traditionally depend on heats of combustion. Because calculations of the force-field variety have become so accurate and efficient, many studies using such calculations to attack problems in molecular structure have been and are currently being carried out. These studies give, as a minimum, the bond lengths, bond angles, and torsional angles of the molecules examined, in addition to information concerning energy. The force-field method offers a rapid, convenient and reliable method for the determination of molecular structures and energies. While there are limitations to the method, as there are with each of the experimental methods, the usefulness of this technique is generally appreciated.

N. Yathindra

Papers

Potential energy calculations on phospholipids. Preferred conformations with intramolecular stacking and mutally tilted hydrocarbon chain planes.