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Physical Sciences and Mathematics Commons™
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Full-Text Articles in Physical Sciences and Mathematics
Data Driven Acceleration Of Coupled-Cluster Calculations Using Machine Learning, Multitask Learning And Physics Imposed Learning, Perera Don Varuna Sanjaya Pathirage
Data Driven Acceleration Of Coupled-Cluster Calculations Using Machine Learning, Multitask Learning And Physics Imposed Learning, Perera Don Varuna Sanjaya Pathirage
Doctoral Dissertations
Data-driven coupled-cluster singles and doubles (DDCCSD) method developed by Townsend and Vogiatzis aims at predicting the coupled-cluster t2 amplitudes using MP2-level electronic structure data with machine learning. In this work we address limitations of the DDCCSD method to expand the applicability and increase the accuracy. First, we implement localized molecular orbitals (LMO) to the DDCCSD method. There is a ten-fold increase in accuracy when the LMO implementation is used compared to the canonical molecular orbital implementation. Next, we introduced five data selection techniques to select data for testing and training. Here we were able to achieve accuracies less than …
Investigating Liquid-Liquid Phase Separation In Lipid Bilayers: A Multi-Modal Approach Utilizing Spectroscopy, Microscopy, And Cryo-Em, Karan D. Sharma
Investigating Liquid-Liquid Phase Separation In Lipid Bilayers: A Multi-Modal Approach Utilizing Spectroscopy, Microscopy, And Cryo-Em, Karan D. Sharma
Doctoral Dissertations
This thesis explores the characterization of liquid-liquid phase separation in model lipid bilayers using fluorescence, optical microscopy, and cryo-electron microscopy (cryo-EM) integrated with machine learning (ML) analysis. The plasma membrane has a complex composition, lateral heterogeneity and dynamic structure which makes it challenging to study. Simplified model membranes containing three or four-component lipid mixtures, typically comprising low- and high-melting lipids along with cholesterol, form phase separated systems that mimic lateral heterogeneity/lipid rafts in biomembranes. In living cells, lipid rafts are thought to form nanoscopic domains smaller than 200 nm. These domains cannot be resolved by conventional optical microscopy. For a …
Investigating Small Molecule Behavior In Living Bacterial Membranes With Second Harmonic Scattering, Marea J. Blake
Investigating Small Molecule Behavior In Living Bacterial Membranes With Second Harmonic Scattering, Marea J. Blake
Doctoral Dissertations
A molecule's entry into a cell is impeded primarily at the surface of Gram-positive bacteria. This interface serves as the boundary separating cellular contents from the external environment and is composed of a thick layer of peptidoglycan and a lipid bilayer equipped with protein and lipid species with various roles including that of small-molecule transport. As such, understanding these molecule-membrane interactions is imperative to examine in order to design novel drugs or adjuvants to combat the global antibiotic resistance predicament. Knowledge regarding passive diffusion and overall organization of small molecules in the lipid bilayer of living Gram-positive cells is limited …