First-Principles-Based Simulations for G Protein-Coupled Receptor Activation and for Large-Scale Nonadiabatic Electron Dynamics
<p>This thesis focuses on simulating large molecular systems within and beyond the Born-Oppenheimer framework from first principles. Two approaches have been developed for very different but important applications.</p> <p>The first one is a hybrid method based on classical force...
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https://thesis.library.caltech.edu/10001/53/Dong_Sijia_Dec2016_thesis.pdfhttps://thesis.library.caltech.edu/10001/20/Dong_Sijia_Dec2016_thesis_IntroGPCR.pdf
https://thesis.library.caltech.edu/10001/59/Dong_Sijia_Dec2016_thesis_Chapter5GHAQM.pdf
https://thesis.library.caltech.edu/10001/27/Dong_Sijia_Dec2016_thesis_AppendixD.pdf
https://thesis.library.caltech.edu/10001/66/Dong_Sijia_Dec2016_thesis_GPCR_supp_PDB.zip
Dong, Sijia S. (2017) First-Principles-Based Simulations for G Protein-Coupled Receptor Activation and for Large-Scale Nonadiabatic Electron Dynamics. Dissertation (Ph.D.), California Institute of Technology. doi:10.7907/Z98C9T8D. https://resolver.caltech.edu/CaltechTHESIS:01032017-003321706 <https://resolver.caltech.edu/CaltechTHESIS:01032017-003321706>