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[] | null | null | null | -85,581.867397 | null | 0.008129 | 0.265018 |
{"basis-set": "6-31g(d,p)", "hash": "4757803571009193531275489649243928904931807162916617456288637635932101156132409313309146208367886409961138735754135931498287744339099743244344286286910863", "id": "MD_4757803571009193531275489"}
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MD_4757803571009193531275489
| 2024-08-16T15:04:05 |
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PO_6021704517910037619461403
| null | null | null |
[
"_0"
] |
[
"DS_a0bxs66goqvv_0"
] | 2023-12-02T06:38:43 |
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CO_2967588012490117763653248
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TSFF_PLOS_2022
|
[
"Taylor R. Quinn",
"Himani N. Patel",
"Kevin H. Koh",
"Brandon E. Haines",
"Per-Ola Norrby",
"Paul Helquist",
"Olaf Wiest"
] |
One configuration of an enzyme: training data for a quantum-guided molecular mechanics model.
|
[
"C",
"H",
"N",
"O",
"S"
] | 5 | 1 | 1 | 117 | 0 | 1 | 0 | 1 | 0 | 1 | -85,581.867397 | null | 0 | 2023-12-02T01:38:43 |
[
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[
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2023
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CC-BY-4.0
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{'source-publication': 'https://doi.org/10.1371/journal.pone.0264960', 'source-data': 'https://doi.org/10.1371/journal.pone.0264960.s001', 'other': None}
|
10.60732/e75f2602
|
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|
DS_a0bxs66goqvv_0
|
TSFF_PLOS_2022__Quinn-Patel-Koh-Haines-Norrby-Helquist-Wiest__DS_a0bxs66goqvv_0
|
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