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Topology files used in simulations

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Figshare2016-11-03 更新2026-04-29 收录
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Here are the two force filed files used during MD simulations.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
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2016-11-03
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