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

thesis
posted on 25.06.2020 by Yen 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.

History

Degree Type

Doctor of Philosophy

Department

Chemistry

Campus location

West Lafayette

Advisor/Supervisor/Committee Chair

Lyudmila Slipchenko

Additional Committee Member 2

Dor Ben-Amotz

Additional Committee Member 3

Sabre Kais

Additional Committee Member 4

Mark Daniel Ward

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