Author: Saba Ismail; Sajjad Ahmad; Syed Sikander Azam
Title: Immuno-informatics Characterization SARS-CoV-2 Spike Glycoprotein for Prioritization of Epitope based Multivalent Peptide Vaccine Document date: 2020_4_12
ID: 3jmo35jc_13
Snippet: The interaction energy and solvation free energy for TLR3 receptor, MEPVC, TLR3-MEPVC complex were calculated utilizing the MMPBSA.py module [76] of AMBER16. Also, an average of the above was estimated as a net binding free energy of the system. The binding free energy was computed through MM-PBSA method and its counterpart MM-GBSA of AMBER with objective to derive the difference between bound and unbound states of solvated conformations of the s.....
Document: The interaction energy and solvation free energy for TLR3 receptor, MEPVC, TLR3-MEPVC complex were calculated utilizing the MMPBSA.py module [76] of AMBER16. Also, an average of the above was estimated as a net binding free energy of the system. The binding free energy was computed through MM-PBSA method and its counterpart MM-GBSA of AMBER with objective to derive the difference between bound and unbound states of solvated conformations of the same molecule [77] . Calculation of the average interaction energy between TLR3 and MEPVC gives to delta-ΔG vacuum (Eq.IV) ΔG vacuum =ΔE moleular mechanics-T. ΔS………………………………………………………… Eq.IV author/funder. All rights reserved. No reuse allowed without permission.
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