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AUTOMATION OF THE VIRTUAL WORKBENCH: A PROTOCOL FOR THE ENTRY OF BIG DATA WITHIN A CHEMICAL DOMAIN

<p>Here we describe recent technical implementations and modifications to the libefp package as well as applications of those implementations. Applications of the EFP method to biologically relevant systems are provided on a benchmark EFP-SAPT-CCSD study on the SSI dataset along with suggested basis set recommendations and a study on the pairwise EFP total energy decomposition on Factor Xa. We also report the technical overview of two computational tools we believe will lower the human barrier to utilizing the EFP method - iSpiEFP and EFPdB.</p>

  1. 10.25394/pgs.8019776.v1
Identiferoai:union.ndltd.org:purdue.edu/oai:figshare.com:article/8019776
Date25 June 2020
CreatorsYen H Bui (6617957)
Source SetsPurdue University
Detected LanguageEnglish
TypeText, Thesis
RightsCC BY-NC-SA 4.0
Relationhttps://figshare.com/articles/thesis/AUTOMATION_OF_THE_VIRTUAL_WORKBENCH_A_PROTOCOL_FOR_THE_ENTRY_OF_BIG_DATA_WITHIN_A_CHEMICAL_DOMAIN/8019776

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