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. 2020 Sep 14;124(40):8784–8793. doi: 10.1021/acs.jpcb.0c06386

Table 2. Force Field Parameters in kJ/mol Optimized Using Lipid Fragments Shown in Figure 3a and ba.

dihedral multiplicity FF parameter frag. (b) FF parameter frag. (a)
A 2 2.04 –9.09
B 2 –3.56 –12.43
C 1 –0.17 –1.18
C 2 –5.27 –5.02
C 3 0.35 0.30
a

Dihedral angle A is CTL2 CL OSL CTL2, B is CTL2 CL OSL CTL1, and C is CTL3 CTL2 CL OSL.