Table 4 Number of contact of the polymer surfactants with the enzyme in aqueous conditions.

From: Insight into the molecular mechanism behind PEG-mediated stabilization of biofluid lipases

Enzyme

T (K)

# of contacts

Heada

Bodyb

Tailc

BBd

SCe

BB

SC

BB

SC

cRML60-S2 (27 × S2)

298

14.1 ± 4.8

176 ± 1.6

123 ± 2.0

728 ± 8.9

34.4 ± 1.4

255 ± 7.4

348

20.9 ± 3.0

178 ± 1.2

119 ± 1.1

703 ± 4.9

20.1 ± 5.2

216 ± 5.2

368

26.0 ± 11

175 ± 13

122 ± 8

746 ± 4

22.4 ± 3.5

211 ± 4

cRML60-S7 (24 × S7)

298

9.5 ± 3.9

133 ± 11

155 ± 15

887 ± 65

29.0 ± 8.1

238 ± 5

348

12.0 ± 3.0

132 ± 4

151 ± 10

912 ± 9

17.3 ± 0.3

144 ± 2

368

12.9 ± 1.1

133 ± 5

170 ± 27

941 ± 109

18.3 ± 2.6

171 ± 18

  1. The results presented are the average of three replicates from the last 100 ns of 500 ns of MD simulations.
  2. aHead = -COO; Body = (-OCH2CH2-)n; cTail = CH3(CH2)11; dBB = Backbone; eSC = side chain.