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• W2783308114 abstract "Herein, we describe the implementation details of our interaction-based partitioning API (application programming interface) called Yoink for QM/MM modeling and fragment-based quantum chemistry studies. Interactions are detected by computing density descriptors such as reduced density gradient, density overlap regions indicator, and single exponential decay detector. Only molecules having an interaction with a user-definable QM core are added to the QM region of a hybrid QM/MM calculation. Moreover, a set of molecule pairs having density-based interactions within a molecular system can be computed in Yoink, and an interaction graph can then be constructed. Standard graph clustering methods can then be applied to construct fragments for further quantum chemical calculations. The Yoink API is licensed under Apache 2.0 and can be accessed via yoink.wallerlab.org. © 2018 Wiley Periodicals, Inc." @default.
• W2783308114 created "2018-01-26" @default.
• W2783308114 creator A5052135528 @default.
• W2783308114 creator A5066929221 @default.
• W2783308114 date "2018-01-05" @default.
• W2783308114 modified "2023-09-24" @default.
• W2783308114 title "<tt>Yoink:</tt>An interaction-based partitioning API" @default.
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• W2783308114 doi "https://doi.org/10.1002/jcc.25146" @default.
• W2783308114 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29315651" @default.
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