<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>
| Identifer | oai:union.ndltd.org:purdue.edu/oai:figshare.com:article/8019776 |
| Date | 25 June 2020 |
| Creators | Yen H Bui (6617957) |
| Source Sets | Purdue University |
| Detected Language | English |
| Type | Text, Thesis |
| Rights | CC BY-NC-SA 4.0 |
| Relation | https://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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