Fig. 2 | Scientific Reports

Fig. 2

From: Rational design based on multi-monomer simultaneous docking for epitope imprinting of SARS-CoV-2 spike protein

Fig. 2

Design of MMSD simulations based on single monomer docking. For MMSD simulations, a library of polymer combinations (PC) was generated. Firstly, each combination was composed of four monomers to introduce optimum amount of functionalities in the polymer combinations. Secondly, PTES and TEOS were kept constant in each PC as PTES was the highest scoring monomer and its phenyl ring interacts extensively with the highly hydrophobic target peptide; and TEOS served as the cross linker. Remaining monomers were used to form suitable monomer combinations and employed for MMSD (Table 1S, SI).

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