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Molecular models of the topological isomers of the A2B2 heterotetramer of peptides 1a and 1b. (a) The A·A/B·B topological isomer. (b) The A·B/A·B topological isomer. Each model is a minimum-energy structure (local minimum) generated with MacroModel using the MMFFs force field with GB/SA water solvation.
