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Representative low-energy structures of (KYK + 2H)2+, (KYK + 2H)(H2O)10 2+, and (KYK + 2H)(H2O)252+ obtained from 10 000 conformer Monte Carlo searches using the MMFFs force field (similar structures were identified using the OPLS force field), with the amino groups of both lysine sidechains protonated; these groups are circled for ease of identification.
