Conformational Analysis of Hexagonal Arrangements of Phosphatidylchloline Head Groups with Bound Waters by Molecular Mechanics.

Abstract

Molecular mechanics was applied for determination of favorable hydration modes to the phosphate group in the phosphatidylcholine head group. The result shows that there are three favorable hexagonal arrangements of the head groups, in all of which five water molecules can be placed around each phosphate group.

Direct Imaging of Lipid-Ion Network Formation under Physiological Conditions by Frequency Modulation Atomic Force Microscopy

“…This is because this arrangement is energetically beneficial due to the charge pairing between the alternately positioned negatively and positively charged subgroups [26]. This is also consistent with a previous study by molecular mechanics calculation, where a similar arrangement is proposed as the most favorable arrangement of the PC headgroups [27].…”

Identification and characterization of kink motifs in 1-palmitoyl-2-oleoyl- phosphatidylcholines: a molecular mechanics study

“…This is largely because mixed-chain phospholipids with an unsaturated acyl chain are notoriously difficult to crystallize and, hence, no x-ray crystallographic data are available. However, the advance made recently in the computer-based molecular mechanics together with the availability of fast computers has made it possible to carry out the lengthy molecular mechanics (MM) calculations and, and energies of phospholipids packed in various states (Vanderkooi, 1991;Nakata et al, 1992;Li et al, 1993). In the absence of any crystal structural determination of phospholipids with unsaturated acyl chains, we are compelled to take the computer-based molecular mechanics calculations as the next best approach in searching for the A-containing kinks and in determining the conformation and energy of the various secondary structural motifs in the gel-state phospholipid bilayer.…”