Photosystem II uses the energy of absorbed light and cofactor molecules to catalyze the splitting of water molecules into molecular oxygen, protons and electrons. To perform reliable all‐atom simulations, accurate force field parameters are necessary. On page 7, Ana‐Nicoleta Bondar and colleagues derive parameters for the two iron‐containing cofactor complexes of photosystem II. Simulations of neuroglobin demonstrate that these parameters allow an accurate description of the bis‐histidine‐coordinated heme moiety. (DOI: 10.1002/jcc.24918)

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封面图片，第39卷，第1期

光系统II利用吸收的光和辅助因子分子的能量来催化水分子分裂成分子氧，质子和电子。为了执行可靠的全原子模拟，必须有准确的力场参数。在第7页上，Ana-Nicoleta Bondar及其同事推导了光系统II的两个含铁辅因子复合物的参数。神经球蛋白的模拟表明，这些参数可以准确描述双组氨酸配位的血红素部分。（DOI：10.1002 / jcc.24918）