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Interaction energy profiles (FoldX) for the top ranked Spike–Furin complexes RR1CoV-2) along its full MD simulation trajectory (300 ns). The different transition enthalpic (∆Hvdw, ∆Helec) and entropic (T∆Smc, T∆Ssc) terms along with the net ∆Gbinding are plotted in different colors as has been mentioned in the corresponding legend-boxes. All thermodynamic parameters are essentially energy terms and are plotted in the units of kcal mol−1.
