AUTOMATION OF THE VIRTUAL WORKBENCH: A PROTOCOL FOR THE ENTRY OF BIG DATA WITHIN A CHEMICAL DOMAIN
thesisposted on 2020-06-25, 17:40 authored by Yen H BuiYen H Bui
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.
- Doctor of Philosophy
- West Lafayette