The Uptake Mechanism of the Cell-Penetrating pVEC Peptide

Table 2

Summary of events in the SMD simulation on pVEC with SMD force applied on the N-terminal C_α atom.

	𝑧 (Å)	Peptide location	Interaction energy (kcal/mol)	Force (pN)	Number of waters in membrane
(i)	30	Before entry	0	0	0
(ii)	20	First contact with membrane	−300	−1000	0
(iii)	10	SMD atom through the P layer	−100	−1000	10
(iv)	0 to −20	Peptide moves through membrane, N-terminus reaches lower P layer	−500	−1000	20 to 5
(v)	−30 to −60	Peptide continues to move out	−300	−500	60 to 10