Topology files used in simulations
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https://figshare.com/articles/dataset/Topology_files_used_in_simulations/4091490/2
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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.
提供机构：
figshare
创建时间：
2016-11-02
