The influence of water potential in simulation: a catabolite activator protein case study
作者： Steven Y. Liem , Paul L. A. Popelier
DOI: 10.1007/S00894-019-4095-3
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摘要: We present a rare comparison of structures the same protein but generated by different potentials. used four popular water potentials (SPC, TIP3P, TIP4P, TIP5P) in conjunction with equally ff99SB. However, ff12SB potential was TI3P only. Simulations (60 ns) were run on catabolite activator (CAP), which is textbook case allosteric interaction. Overall, all largely similar failed to reproduce crucial structural feature determined NMR experiment. This example shows need develop next-generation
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