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Simulation with metal ion #47

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Tangbbmc opened this issue Mar 7, 2024 · 2 comments
Open

Simulation with metal ion #47

Tangbbmc opened this issue Mar 7, 2024 · 2 comments

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@Tangbbmc
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Tangbbmc commented Mar 7, 2024

The receptor contains a calcium ion located at its active center. I want to calculate the free energy of a ligand targeting the active center of receptor on the receptor. Can uni-GBSA perform this calculation? Thank you!
@Aunity
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Aunity commented Mar 14, 2024

Uni-GBSA can not solve a receptor contians calcium ion, especially the calcium ion located at its active center.

@Qin-Ru
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Qin-Ru commented Aug 6, 2024

how about sodium ions?

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@Aunity @Qin-Ru @Tangbbmc