Immuno-informatics Characterization SARS-CoV-2 Spike Glycoprotein for Prioritization of Epitope based Multivalent Peptide Vaccine

Saba Ismail; Sajjad Ahmad; Syed Sikander Azam

The copyright holder for this preprint (which was not peer-reviewed) is the . https://doi.org/10.1101/2020.04.05.026005 doi: bioRxiv preprint solv energy in case of GB is 1835.95 kcal/mol while in case of PB it is 1800.74 kcal/mol. The electrostatic contribution to the system estimated by MM force field in both methods is highly favorable to the net energy (i.e. -1752.51 kcal/mol). Likewise, the van der Waals contribution form MM is also reported significant in system stability (-137.25 kcal/mol). The electrostatic energy contribution (EGB and EPB) to the ΔG solv is found prime parameter leading to non-favorable contribution of ΔG solv energy in both techniques. The surface area energy (ESURF) computed in GB method is -20.22 kca/mol. In PB, ENPOLAR and EDISPER are the repulsive and attractive free energy and is -17.44 kcal/mol and 0 kcal/mol, respectively. Individual binding free energy for MEPVC-TLR3 complex, TLR3 receptor, MEPVC and net energy is tabulated in Table 4 .