Table 3.

Most relevant structural and chemical properties featured by each RPAR analog interacting with NRP-1 averaged over 5 ns of MD simulation. Averaged values for wild type RPAR (system I) were obtained using the last 5 ns of the 40 ns simulation.

RPAR Analog		Average RMSD (Å)	% Preserved interactionsa	Total interaction energy (kcal·mol−1)b
(D)RPAR		1.25±0.9	97%	−125.3±3.4
R(D)PAR		2.01±1.0	85%	−94.0±7.7
RP(D)AR		2.21±1.1	79%	−88.4±5.6
RPA(D)R		1.31±0.5	96%	−129.9±3.2
I		1.24±0.2c	99%d	−133.6±2.5e
II	cis	1.44±0.7	78%	−98.5±3.3
	trans	1.29±0.6	98%	−129.3±3.9
III	cis	1.85±0.4	96%	−111.1±5.1
	trans	1.92±0.5	93%	−109.4±4.7
IV	cis	1.99±0.6	91%	−101.0±2.3
	trans	1.34±0.3	97%	−122.6±3.5
V		1.81±0.91	72%	−77.2±5.7
VI		2.18 ±0.94	73%	−89.2±6.1
VII		1.25±0.3	99%	−131.3±2.9

^aComputed as the percentage of preserved specific interactions analyzed in Table 2 over 5 ns of simulation.

^bThe total interaction energy was determined by summing the individual interaction energies, which were obtained for each specific interaction as was indicated in Table 2.

^cValues extracted for those residues that constitute the receptor model.

^dValues extracted combining information from Figures 1c and 1d.

^eThe values of the individual interactions energies were extracted from Table 2