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. 2016 Jan 6;12(2):879–891. doi: 10.1021/acs.jctc.5b01109

Table 1. MS-RMD Model Parameters of E148 and E203 in ClC-ec1.

  ClC-ec1
  Clcen absent
Clcen present
E148 E203 E148 E203
B 0.063153 0.118175 0.012536 0.003282
b 1.571751 0.558680 0.232384 0.424087
b 1.320947 1.311301 1.469007 0.480047
dOO0 2.4 2.4 2.4 2.4
C 0.363648 0.076533 0.014044 0.026472
c 1.117167 1.063753 1.152912 1.309021
dOH0 1.0 1.0 1.0 1.0
rsl 3.5 3.5 3.5 3.5
rsh 4.0 4.0 4.0 4.0
Vii –147.095673 –144.522565 –151.11473 –147.01392
c1 –36.090543 –40.406344 –30.414842 –35.686750
c2 1.879933 3.826462 3.331769 1.291340
c3 1.193253 1.439519 1.422240 1.598104
D 143.003 143.003 143.003 143.003
α 1.8 1.8 1.8 1.8
r0 0.975 0.975 0.975 0.975