Topology files used in simulations
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Here are the two force filed files used during MD simulations.<br>Both molecules (progesterone and asoprinsnil) were calculated using Gaussian09 with HF/6-31G*. After that, RESP was performed to obtain atomic charges. And the bonded and non-bonded parameters were derived from AMBER Gaff force field.Please cite: Zheng Liangzhen, et al. Exploring flexibility of Progesterone receptor ligand binding domain using molecular dynamics. Plos One, 2016.
以下为分子动力学（MD）模拟过程中所使用的两份力场文件。两种待测分子（孕酮（progesterone）与asoprinsnil）均通过Gaussian09软件，以HF/6-31G*基组完成量化计算。后续通过限制性静电势拟合（RESP）方法计算得到原子电荷，键合与非键合参数均取自AMBER GAFF力场。请引用如下文献：郑亮桢等. 利用分子动力学模拟探究孕酮受体配体结合域的柔性. PLoS ONE, 2016.
提供机构：
figshare
创建时间：
2016-10-27
