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Lowest energy conformations of DMMC (1) and its base-opened seco-acid form (2): top, structures modeled for aqueous conditions at pH 7.2 (e.g. cytoplasm mimicking) using the optimized potentials for liquid simulations (OPLS) parameter set; bottom, structures modeled for hydrophobic conditions (e.g. cell membrane-mimicking) using the semi-empirical parameterized model 3 (PM3).18,19,20
