Fig. 7
Ways of achieving structural robustness. a Idealized representation of two dissociation pathways for complexes with the same ∆Gbind and different desolvation costs. The images above the blue curve shows the state of the system in bound, transition and unbound state of complex with well shielded, stable hydrogen bond. The images below the green curve show analogous images for the complex with solvent exposed hydrogen bond. b Likewise for three complexes with the same desolvation cost but different ∆Gbind. The images represent complexes with excellent shape complementarity that form (above the blue curve) or don’t form (below the red curve) favorable hydrogen-bonding pairs. The black dashed line marks the energy cutoff that classifies bond as structurally stable. c Example of a complex with high dissociation cost due to extreme water-shielding. d Example of a complex with high dissociation cost due to a tight network of multiple HBs. Weak hydrogen bonds (WQB < 4 kcal mol−1) marked in green and strong (WQB ≥ 6 kcal mol−1) in red
