. 2017 Jul 11;47(2):109–130. doi: 10.1007/s00249-017-1231-9

Table 8.

Average end-to-end distances, ${⟨ h ⟩}_{Θ}$ for unperturbed hydrocarbon chains and ${⟨ h ⟩}_{b i l}$ for the acyl chains in liquid crystalline phosphatidylcholine (PC) bilayers obtained by computer simulations of the present work; $T = 303$ K

Hydrocarbon chain, MC simulation	${⟨ h ⟩}_{Θ}$ ( $\pm Δ_{1}$ )^a, [nm] Unperturbed state MC simulation	Acyl chain, MD simulation	${⟨ h ⟩}_{bil}$ ( $\pm Δ_{2}$ )^b, [nm] 16:0/... PC bilayer MD simulation	${⟨ h ⟩}_{bil}$ ( $\pm Δ_{2}$ )^b, [nm] 18:0/... PC bilayer MD simulation	Relat. diff. expression (8)) $δ$ , $%$
alk-16:0	1.395 (±0.001)	16:0	1.503 – 1.520^c (±0.001)		7.2 – 8.2^e
alk-18:0	1.528 (±0.001)	18:0		1.665 – 1.699^d (±0.001)	8.3 – 10.1^f
alk-18:1	1.374 (±0.001)	18:1	1.532 (±0.001)	1.531 (±0.001)	10.3; 10.3^g
alk-18:2	1.293 (±0.001)	18:2	1.478 (±0.001)	1.491 (±0.001)	12.5; 13.3^g
alk-18:3	1.261 (±0.001)	18:3	1.447 (±0.001)	1.446 (±0.001)	12.8; 12.8^g
alk-18:4	1.194 (±0.003)	18:4	1.398 (±0.001)	1.402 (±0.001)	14.6; 14.8^g
alk-18:5	1.165 (±0.008)	18:5	1.372 (±0.001)	1.373 (±0.001)	15.1; 15.1^g
alk-20:4	1.290 (±0.002)	20:4	1.544 (±0.001)	1.538 (±0.001)	16.5; 16.1^g
alk-20:5	1.254 (±0.001)	20:5	1.497 (±0.001)	1.509 (±0.001)	16.2; 16.9^g
alk-22:6	1.328 (±0.005)	22:6	1.624 (±0.001)	1.645 (±0.001)	18.2; 19.3^g

^a stat. error $Δ_{1}$ evaluated from the variance of $\sim$ 10 $^{12}$ conformations

^b stat. error $Δ_{2}$ for 20–100 ns evaluated from the variance of 10 ns block averages

^c range of ${⟨ h ⟩}_{bil}$ for 16:0 acyl chain in eight mixed-chain 16:0/... PC bilayers

^d range of ${⟨ h ⟩}_{bil}$ for 18:0 acyl chain in eight mixed-chain 18:0/... PC bilayers

^e range of $δ$ values for 16:0 acyl chain in eight mixed-chain 16:0/... PC bilayers

^f range of $δ$ values for 18:0 acyl chain in eight mixed-chain 18:0/... PC bilayers

^g values of $δ$ for this unsaturated acyl chain in 16:0/... PC and 18:0/... PC bilayers, respectively