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Additional file 3 of Optimized SQE atomic charges for peptides accessible via a web application
Additional file 3 of Optimized SQE atomic charges for peptides accessible via a web application
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Figshare
2021-07-13 更新
2026-04-08 收录
数据链接:
https://springernature.figshare.com/articles/dataset/Additional_file_3_of_Optimized_SQE_atomic_charges_for_peptides_accessible_via_a_web_application/14889561/1
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资源简介:
Additional file 3. Datasets.Molecules for all datasets.
应用场景:
提供机构:
Schindler, Ondřej; Svobodová, Radka; Koča, Jaroslav; Raček, Tomáš; Maršavelski, Aleksandra; Berka, Karel
创建时间:
2021-07-01
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Additional file 7 of Optimized SQE atomic charges for peptides accessible via a web application
Additional file 7. Parameter sets.All parameter sets obtained during the comparison of empirical methods.
Figshare
2021-07-13 更新
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Additional file 2 of Optimized SQE atomic charges for peptides accessible via a web application
分子建模
电荷优化
Additional file 2. Division of datasets into training and test sets.Lists of IDs of molecules comprising training and test sets for each dataset.
Figshare
2021-07-13 更新
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Additional file 4 of Optimized SQE atomic charges for peptides accessible via a web application
肽类量子化学计算
原子电荷优化
Additional file 4. QM charges.Files with QM partial atomic charges for molecules from all datasets.
Figshare
2021-07-13 更新
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