. Author manuscript; available in PMC: 2020 Mar 5.

Published in final edited form as: J Comput Chem. 2019 Nov 25;41(6):489–499. doi: 10.1002/jcc.26109

Table 1:

Details of the systems and the simulations performed

Simulation Type	Membrane Composition	Simulated replicas	Membrane Binding replicas^*	PIP₃ Bound replicas	Interacting Lipids	Time (ns) per replica

	PC	5	2	NA	PC	100
HMMM	PC:PS (80:20)	9	7	NA	PC, PS	100
	PC:PS:PIP₃ (80:19:1)	9	9	4	PC, PS, PIP₃	100, 150^**

Full	PC:PS (80:20)	1	1	NA	PC, PS	150
Membrane	PC:PS:PIP₃ (80:19:1)	2^***	2	2	PC, PS, PIP₃	150

	PC:PS (80:20)	3	1	NA	PC, PS	40
SMD	PC:PS:PIP₃ (80:19:1)	3	2	2	PC, PS, PIP₃	40

WT-MetaD	PC:PS:PIP₃ (80:19:1)	1	2	2	PC, PS, PIP₃	600–900

GRP1-PHD interacting with the membrane.

^**

PIP₃-bound replicas were extended to 150 ns.

^***

Canonical and Alternate binding modes.