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Full-Text Articles in Physical Sciences and Mathematics
Sulfur Behavior In The 1257 Ce Samalas Magma (Lombok, Indonesia) As Revealed By Volcanic Apatite, Yasmin Jackson
Sulfur Behavior In The 1257 Ce Samalas Magma (Lombok, Indonesia) As Revealed By Volcanic Apatite, Yasmin Jackson
Earth Sciences Theses and Dissertations
Explosive volcanic eruptions can inject massive amounts of volatiles, including SO2 and H2S, into the stratosphere, inducing drastic tropospheric cooling via sulfate aerosols. Greenland and Antarctic ice cores record evidence of these substantial releases of SO2 and H2S, including the massive release during the ultraplinian 1257 CE Samalas eruption. The 1257 CE Samalas eruption is estimated to have released ~158 Tg of SO2, making it the largest volcanogenic release of SO2 within the last 2000 years. Vidal et al. (2016) propose that most of this sulfur (S) was hosted in a …
Unraveling Molecular Mechanisms Of Antibiotic Resistance Through Multiscale Simulations And Explainable Machine Learning, Zilin Song
Chemistry Theses and Dissertations
Pathogen resistance to β-lactam antibiotics compromises effective treatments of superbug infections. One major source of β-lactam resistance is the bacterial production of β-lactamases, which could effectively hydrolyze β-lactam drugs. In this thesis, the hydrolysis of various β-lactam antibiotics by class A serine-based β-lactamases (ASβLs) were investigated using hybrid Quantum Mechanical / Molecular Mechanical (QM/MM) minimum energy pathway (MEP) calculations and explainable machine learning (ML) approaches. The TEM-1/benzylpenicillin acylation reaction with QM/MM chain-of-states reaction pathways was firstly revisited. I proposed two decomposition methods for energy contribution analysis based on perturbing ML regression models. Both methods were shown to be model implementation …