10.25394/PGS.8019776.v1
Yen H Bui
Yen H
Bui
AUTOMATION OF THE VIRTUAL WORKBENCH: A PROTOCOL FOR THE ENTRY OF BIG DATA WITHIN A CHEMICAL DOMAIN
Purdue University Graduate School
2020
EFP
iSpiEFP
EFPdB
libefp
Theoretical and Computational Chemistry not elsewhere classified
2020-06-25 17:40:49
Thesis
https://hammer.purdue.edu/articles/thesis/AUTOMATION_OF_THE_VIRTUAL_WORKBENCH_A_PROTOCOL_FOR_THE_ENTRY_OF_BIG_DATA_WITHIN_A_CHEMICAL_DOMAIN/8019776
<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>