Table 1.

Summary of simulations conducted in the present work.

Generationa	Runb	Analog sequence	Protein species	Run duration (ns)
1	H1W3Y4:R	Ac-HCWYQDWGAHRCT-NH2	Rat	7
	Q1W3Y4:R1	Ac-QCWYQDWGAHRCT-NH2	Rat	7
	Q1W3Y4:R2	Ac-QCWYQDWGAHRCT-NH2	Rat	7
	W3P4:R	Ac-ICWPQDWGAHRCT-NH2	Rat	7
	T1W3F4:R	Ac-TCWFQDWGAHRCT-NH2	Rat	7
	S1W3:R	Ac-SCWWQDWGAHRCT-NH2	Rat	7
	T1W3:R	Ac-TCWWQDWGAHRCT-NH2	Rat	7
2	R1W3:R1	Ac-RCWWQDWGAHRCT-NH2	Rat	7
	R1W3:R2	Ac-RCWWQDWGAHRCT-NH2	Rat	7
	R1:H1	Ac-RCVWQDWGAHRCT-NH2	Human	10
	R1:H2	Ac-RCVWQDWGAHRCT-NH2	Human	7
	R1:R	Ac-RCVWQDWGAHRCT-NH2	Rat	10
	R1H11:R1	Ac-RCVWQDWGAHHCT-NH2	Rat	7
	R1H11:R2	Ac-RCVWQDWGAHHCT-NH2	Rat	7
	R1K9H11:R1	Ac-RCVWQDWGKHHCT-NH2	Rat	7
	R1K9H11:R2	Ac-RCVWQDWGKHHCT-NH2	Rat	7
	R1K10H11:R1	Ac-RCVWQDWGKKHCT-NH2	Rat	7
	R1K10H11:R2	Ac-RCVWQDWGKKHCT-NH2	Rat	7
3	W1:H1	Ac-WCVWQDWGAHRCT-NH2	Human	10
	W1:H2	Ac-WCVWQDWGAHRCT-NH2	Human	7
	W1:R	Ac-WCVWQDWGAHRCT-NH2	Rat	10
	W1:M	Ac-WCVWQDWGAHRCT-NH2	Mouse	7
	W13:H	Ac-ICVWQDWGAHRCW-NH2	Human	7
	W13:M	Ac-ICVWQDWGAHRCW-NH2	Mouse	10
	W1W13:H	Ac-WCVWQDWGAHRCW-NH2	Human	7
	W1W13:M	Ac-WCVWQDWGAHRCW-NH2	Mouse	7
4	S-1S0: H1	Ac-SSICVWQDWGAHRTC-NH2	Human	10
	S-1S0: H2	Ac-SSICVWQDWGAHRTC-NH2	Human	10
	S-1S0: R1	Ac-SSICVWQDWGAHRTC-NH2	Rat	10
	S-1S0: R2	Ac-SSICVWQDWGAHRTC-NH2	Rat	10
	S-1S0: M1	Ac-SSICVWQDWGAHRTC-NH2	Mouse	10
	S-1S0: M2	Ac-SSICVWQDWGAHRTC-NH2	Mouse	10
	Native compstatin	Ac-ICVVQDWGHHRCT-NH2
	W4A9 analog:	Ac-ICVWQDWGAHRCT-NH2

^aThe classification into generations is explained in the Methodology section.

^bNomenclature: Each substitution, with respect to the parent compound W4A9, is denoted by its one-letter amino acid code and its position; the letter (H/R/M) after the colon “:” denotes the C3 species (human/rat/mouse). A number following this last letter denotes the run number, in case of multiple runs. The diserine extension at the N-terminal end of analogs in generation 4 is denoted as “S-1S0”.