Despite decades of research, the location and molecular identity of the proton release group together with the subsequent proton release pathway remain controversial even for the simplest light-driven proton pump, bacteriorhodopsin, according to the most recent experiments and simulations. Yet despite this nagging lack of knowledge for the generic case, even more complex pumps are currently under investigation. The proton release group disclosed by our large-scale simulations satisfies available experimental results, especially the broad Zundel continuum absorption subject to a striking anisotropy observed only recently. Moreover, our simulations delineate the seamless pathway by which the excess proton (being stored in an ultrastrong centered H-bond involving two glutamates) is finally translocated into the extracellular medium.

中文翻译：

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解决原型轻质子质子泵细菌视紫红质的质子储存位点上的长期争论。

尽管进行了数十年的研究，但根据最新的实验和模拟，即使对于最简单的光驱动质子泵细菌视紫红质，质子释放基团的位置和分子身份以及随后的质子释放途径仍存在争议。然而，尽管对通用案例缺乏了解，但目前仍在研究更复杂的泵。我们大规模模拟所揭示的质子释放基团满足了可用的实验结果，尤其是宽泛的Zundel连续吸收，受到最近才发现的惊人各向异性的影响。此外，我们的模拟描绘出了无缝途径，通过该途径，过量的质子（被存储在涉及两个谷氨酸的超强中心氢键中）最终被转移到细胞外介质中。