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. 2015 May 9;16(6):1377–1389. doi: 10.1208/s12249-015-0326-9

Table V.

Computational differential energy attributes calculated for the simulated IPEC/LBG system in a molecular mechanics’ force field setup performed using HyperChem™ 8.0.8 (Hypercube Inc., Gainesville, FL)

Name ΔE Total* ΔE Bond ΔE Angle ΔE Dihedral ΔE Vdw ΔE H-bond ΔE Elec
CMC-E100 −24.753 −0.858 −1.096 −0.558 −25.575 −2.154 5.488
CMC-LBG −55.119 −0.244 0.339 −1.494 −8.257 −4.796 −40.668
E100-LBG −49.984 −1.088 −9.293 3.108 −24.559 −1.479 −16.673
CMC-E100-LBG −88.208 −1.085 −6.899 1.005 −43.571 −4.697 −32.961

*ΔE calculated with in comparison to the energy values of the constituent molecules.