A CONSISTENT EMPIRICAL POTENTIAL FOR WATER-PROTEIN INTERACTIONS
A CONSISTENT EMPIRICAL POTENTIAL FOR WATER-PROTEIN INTERACTIONS
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DOI：
10.1002/bip.360230807
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发表时间：
1984-01-01
期刊：
影响因子：
2.9
通讯作者：
POSTMA, JPM
中科院分区：
文献类型：
--
作者：
HERMANS, J;BERENDSEN, HJC;POSTMA, JPM
一个简单的点电荷电位，早期开发的分子动力学模拟液态水的分子间力的计算，扩展到包括水分子和蛋白质的极性基团之间的相互作用。一个完整的潜力，用于在水中的蛋白质动力学模拟的报告。
A simple point-charge potential, developed earlier for the calculation of intermolecular forces in molecular-dynamics simulations of liquid water, was extended to include interactions between water molecules and polar groups of proteins. A complete potential for use in the simulation of protein dynamics in water is reported.