Topology files used in simulations
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https://figshare.com/articles/dataset/Topology_files_used_in_simulations/4091490
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资源简介：
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 L, Lin VC, Mu Y (2016) Exploring Flexibility of Progesterone Receptor Ligand Binding Domain Using Molecular Dynamics. PLoS ONE 11(11): e0165824. doi:10.1371/journal.pone.0165824
提供机构：
figshare
创建时间：
2016-10-27
