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. 2020 Feb 25;16(4):2550–2560. doi: 10.1021/acs.jctc.9b01194

Table 1. Peripheral Proteins Tested and CG Simulation Detailsf.

protein PDB id bilayer composition test type force field starting configuration simulation length (ns) no. of simulations total time (ns)
BtPI-PLC 3EA1/2OR2 DMPC MBTa 2.2P MBOc 500 5 2500
      MDTb 2.2P MBSd 500 5 2500
      MBT 2.3P MBO 500 5 2500
      MBT 2.3P ROe 1000 5 5000
PH domain (PLC-δ1) 1MAI POPC/POPS/PIP2/PIP3 (73:20:5:2) MBT 2.2P RO 1000 1 1000
      MBT 2.3P RO 1000 1 1000
PR3 1FUJ POPC MBT 2.2P MBO 1000 1 1000
      MBT 2.3P MBO 1000 1 1000
Equinatoxin 1IAZ POPC MBT 2.2P MBO 500 1 500
      MBT 2.3P MBO 500 1 500
PLA2 1POA DMPC MBT 2.2P RO 1000 1 1000
      MBT 2.3P RO 1000 1 1000
PC-specific SaPI-PLC 4I8Y POPC MBT 2.2P RO 1000 1 1000
      MBT 2.3P RO 1000 1 1000
WT SaPI-PLC 4F2T POPC MBT 2.3P RO 500 2 1000
GLTP 1WBE POPC MBT 2.2P RO 400 + 362 2 762
      MBT 2.3P RO and MBO 500 2 1000
a

MBT: membrane binding test.

b

MDT: membrane detachment test.

c

MBO: membrane-binding orientation.

d

MBS: membrane-bound structure.

e

RO: randomized orientation.

f

Tests with other interaction levels are reported in Table S1 and are not included here.