An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
In the search for better performing battery materials, researchers have increasingly ventured int... more In the search for better performing battery materials, researchers have increasingly ventured into complex composition spaces, including numerous pseudo-quaternaries, with further substitutions being either explored experimentally or proposed based on computation. Given the vast composition spaces that need exploring, experimental combinatorial science can play an important role in accelerating the development of advanced battery materials and is arguably the best means to obtain a sufficiently large data set to truly bring a high degree of precision to advanced computational techniques such as machine-learning. Herein, we present a robust high-throughput synthesis platform that is currently being used in the McCalla lab at McGill University to study Li-ion cathodes, anodes, and solid electrolytes, as well as Na-ion cathodes. The synthesis methods used are presented in detail, as are the high-throughput characterization techniques we utilize regularly (X-ray diffraction, electrochem...
Abstract:Eighty percent of the world’s energy relies on fossil fuels and is under increasingly st... more Abstract:Eighty percent of the world’s energy relies on fossil fuels and is under increasingly strict regulations on greenhouse gas emissions. Development of renewable energy is a vital solution for reduction of carbon emissions and energy security. This study is focused on a geomorphological assessment of the inner continental shelf along the eastern seaboard of the United States (US) offshore of North Myrtle Beach (South Carolina). Offshore wind resources in the US Atlantic are abundant, stronger, and more consistent than land-based wind resources. This area has been identified by the US Bureau of Ocean and Energy Management as a major potential resource for wind energy. Included here is a thorough analysis of seabed bottom type and slope geometry, seafloor roughness and geomorphology as well as potential sites of cultural resources that could have an impact on sitting installations for wind energy. This work shows promise for future wind energy development in the study area.Abstr...
One of the most common actions for students post-graduation is requesting a degree validation or ... more One of the most common actions for students post-graduation is requesting a degree validation or an official transcript of grades. Requests for degree validations happen for various reasons such as an employment requirement, a pursuit of a higher degree education, foreign degree accreditation, or even for a personal reason. Those who are requesting the degree validation are usually on a time constraint. Traditional methods of degree validation are often complicated, time consuming, require manpower to maintain, and potentially have security or privacy issues. We present a software application implementing an automatic degree validation system that uses the Ethereum, an open-source, public, blockchain-based distributed computing platform, and that features smart contract functionality. The application is developed using Solidity, a contract-oriented programming language, and is run by the Ethereum Virtual Machine (EVM). This application allows students and universities to automatically verify each other’s identity while maintaining transaction validity and referential integrity through a blockchain ledger and maintaining security through PGP key authentication. The university checks the student’s request against its own secure mongoDB database. Our application also generates the student’s Ehereum wallet using the Truffle development Ethereum network. Truffle generates the student’s private and public keys. Our Application pulls the student public key, hashes the last 20 bytes, generates Keccak256 Hash, and stores it on the MongoDB as the student Ethereum Address. To ensure the information’s privacy, the blocks of the blockchain are mainly formed of two encrypted fields using the Elliptic Curve Integrated Encryption Scheme (ECIES) library. The first field is encrypted using the student’s public key and the second field is encrypted using the third party public field. Third parties, such as employers or other higher education institutions, are able to check its encrypted field of the block using its own private key, once the degree is validated or the transcript is generated. Results of testing show our application to be scalable, secure, have efficient gas costs on the Ethereum network, and minimize human interaction.
3 Para Mami Fernanda, Abuela Regina y las demás " amazonas " en mi familia, quienes me ... more 3 Para Mami Fernanda, Abuela Regina y las demás " amazonas " en mi familia, quienes me enseñaron que la mujer que busca ser igual al hombre carece de ambición. 4 ACKNOWLEDGMENTS This dissertation would not have been possible without the support of many people. Immense gratitude goes to my advisor, Dr. Robert M. Caudle, who gave me the chance to work on this project and provided me with guidance and numerous indispensable comments for my manuscripts. I highly value his advice and opinion in anything from astrocytes' biophysics to pop-culture.
Monoamine oxidase (MAO) is rapidly gaining appreciation for its pathophysiologic role in cardiac ... more Monoamine oxidase (MAO) is rapidly gaining appreciation for its pathophysiologic role in cardiac injury and failure. Oxidative deamination of norepinephrine by MAO generates H 2 O 2 and the catecholaldehyde 3,4dihydroxyphenylglycolaldehyde (DOPEGAL), the latter of which is a highly potent and reactive electrophile that has been linked to cardiotoxicity. However, many questions remain as to whether catecholaldehydes regulate basic physiological processes in the myocardium and the pathways involved. Here, we examined the role of MAO-derived oxidative metabolites in mediating the activation of cardiac fibroblasts in response to norepinephrine. In neonatal murine cardiac fibroblasts, norepinephrine increased reactive oxygen species (ROS), accumulation of catechol-modified protein adducts, expression and secretion of collagens I/III, and other markers of profibrotic activation including STAT3 phosphorylation. These effects were attenuated with MAO inhibitors, the aldehyde-scavenging dipeptide L-carnosine, and FPS-ZM1, an antagonist for the receptor for advanced glycation endproducts (RAGE). Interestingly, treatment of cardiac fibroblasts with a low dose (1 μM) of DOPEGAL-modified albumin phenocopied many of the effects of norepinephrine and also induced an increase in RAGE expression. Higher doses (>10 μM) of DOPEGAL-modified albumin were determined to be toxic to cardiac fibroblasts in a RAGE-dependent manner, which was mitigated by L-carnosine. Collectively, these findings suggest that norepinephrine may influence extracellular matrix remodeling via an adrenergic-independent redox pathway in cardiac fibroblasts involving the MAOmediated generation of ROS, catecholaldehydes, and RAGE. Furthermore, since elevations in the catecholaminergic tone and oxidative stress in heart disease are linked with cardiac fibrosis, this study illustrates novel drug targets that could potentially mitigate this serious disorder.
Controlled-source electromagnetics (CSEM) can be used to image subsurface resistivity and add val... more Controlled-source electromagnetics (CSEM) can be used to image subsurface resistivity and add value in petroleum exploration. However, the application of CSEM methods can be particularly challenging in mature oil and gas fields, where the presence of steel casings and complex seabed infrastructure may influence electromagnetic (EM) fields. The effect of this metal infrastructure can be modeled using the method of moments (MoM), which has previously been demonstrated to be effective in simple situations. We have now developed a methodology for modeling the EM response of complex pipeline geometry using MoM, and we validate our approach numerically and experimentally; the difference between finite-element and MoM modeling is less than 3%, whereas the difference between experimental data and MoM results is less than 30%. We further develop a fast and efficient approach to model the EM response of horizontal pipeline infrastructure. First, we create individual pipe sections of custom sh...
Aims: Catecholamine metabolism via monoamine oxidase (MAO) contributes to cardiac injury in model... more Aims: Catecholamine metabolism via monoamine oxidase (MAO) contributes to cardiac injury in models of ischemia and diabetes, but the pathogenic mechanisms involved are unclear. MAO deaminates norepinephrine (NE) and dopamine to produce H 2 O 2 and highly reactive ''catecholaldehydes,'' which may be toxic to mitochondria due to the localization of MAO to the outer mitochondrial membrane. We performed a comprehensive analysis of catecholamine metabolism and its impact on mitochondrial energetics in atrial myocardium obtained from patients with and without type 2 diabetes. Results: Content and maximal activity of MAO-A and MAO-B were higher in the myocardium of patients with diabetes and they were associated with body mass index. Metabolomic analysis of atrial tissue from these patients showed decreased catecholamine levels in the myocardium, supporting an increased flux through MAOs. Catecholaldehyde-modified protein adducts were more abundant in myocardial tissue extracts from patients with diabetes and were confirmed to be MAO dependent. NE treatment suppressed mitochondrial ATP production in permeabilized myofibers from patients with diabetes in an MAO-dependent manner. Aldehyde dehydrogenase (ALDH) activity was substantially decreased in atrial myocardium from these patients, and metabolomics confirmed lower levels of ALDH-catalyzed catecholamine metabolites. Proteomic analysis of catechol-modified proteins in isolated cardiac mitochondria from these patients identified >300 mitochondrial proteins to be potential targets of these unique carbonyls. Innovation and Conclusion: These findings illustrate a unique form of carbonyl toxicity driven by MAOmediated metabolism of catecholamines, and they reveal pathogenic factors underlying cardiometabolic disease. Importantly, they suggest that pharmacotherapies targeting aldehyde stress and catecholamine metabolism in heart may be beneficial in patients with diabetes and cardiac disease. Antioxid. Redox Signal. 35, 235-251.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
An entry from the Cambridge Structural Database, the world's repository for small molecule cr... more An entry from the Cambridge Structural Database, the world's repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
In the search for better performing battery materials, researchers have increasingly ventured int... more In the search for better performing battery materials, researchers have increasingly ventured into complex composition spaces, including numerous pseudo-quaternaries, with further substitutions being either explored experimentally or proposed based on computation. Given the vast composition spaces that need exploring, experimental combinatorial science can play an important role in accelerating the development of advanced battery materials and is arguably the best means to obtain a sufficiently large data set to truly bring a high degree of precision to advanced computational techniques such as machine-learning. Herein, we present a robust high-throughput synthesis platform that is currently being used in the McCalla lab at McGill University to study Li-ion cathodes, anodes, and solid electrolytes, as well as Na-ion cathodes. The synthesis methods used are presented in detail, as are the high-throughput characterization techniques we utilize regularly (X-ray diffraction, electrochem...
Abstract:Eighty percent of the world’s energy relies on fossil fuels and is under increasingly st... more Abstract:Eighty percent of the world’s energy relies on fossil fuels and is under increasingly strict regulations on greenhouse gas emissions. Development of renewable energy is a vital solution for reduction of carbon emissions and energy security. This study is focused on a geomorphological assessment of the inner continental shelf along the eastern seaboard of the United States (US) offshore of North Myrtle Beach (South Carolina). Offshore wind resources in the US Atlantic are abundant, stronger, and more consistent than land-based wind resources. This area has been identified by the US Bureau of Ocean and Energy Management as a major potential resource for wind energy. Included here is a thorough analysis of seabed bottom type and slope geometry, seafloor roughness and geomorphology as well as potential sites of cultural resources that could have an impact on sitting installations for wind energy. This work shows promise for future wind energy development in the study area.Abstr...
One of the most common actions for students post-graduation is requesting a degree validation or ... more One of the most common actions for students post-graduation is requesting a degree validation or an official transcript of grades. Requests for degree validations happen for various reasons such as an employment requirement, a pursuit of a higher degree education, foreign degree accreditation, or even for a personal reason. Those who are requesting the degree validation are usually on a time constraint. Traditional methods of degree validation are often complicated, time consuming, require manpower to maintain, and potentially have security or privacy issues. We present a software application implementing an automatic degree validation system that uses the Ethereum, an open-source, public, blockchain-based distributed computing platform, and that features smart contract functionality. The application is developed using Solidity, a contract-oriented programming language, and is run by the Ethereum Virtual Machine (EVM). This application allows students and universities to automatically verify each other’s identity while maintaining transaction validity and referential integrity through a blockchain ledger and maintaining security through PGP key authentication. The university checks the student’s request against its own secure mongoDB database. Our application also generates the student’s Ehereum wallet using the Truffle development Ethereum network. Truffle generates the student’s private and public keys. Our Application pulls the student public key, hashes the last 20 bytes, generates Keccak256 Hash, and stores it on the MongoDB as the student Ethereum Address. To ensure the information’s privacy, the blocks of the blockchain are mainly formed of two encrypted fields using the Elliptic Curve Integrated Encryption Scheme (ECIES) library. The first field is encrypted using the student’s public key and the second field is encrypted using the third party public field. Third parties, such as employers or other higher education institutions, are able to check its encrypted field of the block using its own private key, once the degree is validated or the transcript is generated. Results of testing show our application to be scalable, secure, have efficient gas costs on the Ethereum network, and minimize human interaction.
3 Para Mami Fernanda, Abuela Regina y las demás " amazonas " en mi familia, quienes me ... more 3 Para Mami Fernanda, Abuela Regina y las demás " amazonas " en mi familia, quienes me enseñaron que la mujer que busca ser igual al hombre carece de ambición. 4 ACKNOWLEDGMENTS This dissertation would not have been possible without the support of many people. Immense gratitude goes to my advisor, Dr. Robert M. Caudle, who gave me the chance to work on this project and provided me with guidance and numerous indispensable comments for my manuscripts. I highly value his advice and opinion in anything from astrocytes' biophysics to pop-culture.
Monoamine oxidase (MAO) is rapidly gaining appreciation for its pathophysiologic role in cardiac ... more Monoamine oxidase (MAO) is rapidly gaining appreciation for its pathophysiologic role in cardiac injury and failure. Oxidative deamination of norepinephrine by MAO generates H 2 O 2 and the catecholaldehyde 3,4dihydroxyphenylglycolaldehyde (DOPEGAL), the latter of which is a highly potent and reactive electrophile that has been linked to cardiotoxicity. However, many questions remain as to whether catecholaldehydes regulate basic physiological processes in the myocardium and the pathways involved. Here, we examined the role of MAO-derived oxidative metabolites in mediating the activation of cardiac fibroblasts in response to norepinephrine. In neonatal murine cardiac fibroblasts, norepinephrine increased reactive oxygen species (ROS), accumulation of catechol-modified protein adducts, expression and secretion of collagens I/III, and other markers of profibrotic activation including STAT3 phosphorylation. These effects were attenuated with MAO inhibitors, the aldehyde-scavenging dipeptide L-carnosine, and FPS-ZM1, an antagonist for the receptor for advanced glycation endproducts (RAGE). Interestingly, treatment of cardiac fibroblasts with a low dose (1 μM) of DOPEGAL-modified albumin phenocopied many of the effects of norepinephrine and also induced an increase in RAGE expression. Higher doses (>10 μM) of DOPEGAL-modified albumin were determined to be toxic to cardiac fibroblasts in a RAGE-dependent manner, which was mitigated by L-carnosine. Collectively, these findings suggest that norepinephrine may influence extracellular matrix remodeling via an adrenergic-independent redox pathway in cardiac fibroblasts involving the MAOmediated generation of ROS, catecholaldehydes, and RAGE. Furthermore, since elevations in the catecholaminergic tone and oxidative stress in heart disease are linked with cardiac fibrosis, this study illustrates novel drug targets that could potentially mitigate this serious disorder.
Controlled-source electromagnetics (CSEM) can be used to image subsurface resistivity and add val... more Controlled-source electromagnetics (CSEM) can be used to image subsurface resistivity and add value in petroleum exploration. However, the application of CSEM methods can be particularly challenging in mature oil and gas fields, where the presence of steel casings and complex seabed infrastructure may influence electromagnetic (EM) fields. The effect of this metal infrastructure can be modeled using the method of moments (MoM), which has previously been demonstrated to be effective in simple situations. We have now developed a methodology for modeling the EM response of complex pipeline geometry using MoM, and we validate our approach numerically and experimentally; the difference between finite-element and MoM modeling is less than 3%, whereas the difference between experimental data and MoM results is less than 30%. We further develop a fast and efficient approach to model the EM response of horizontal pipeline infrastructure. First, we create individual pipe sections of custom sh...
Aims: Catecholamine metabolism via monoamine oxidase (MAO) contributes to cardiac injury in model... more Aims: Catecholamine metabolism via monoamine oxidase (MAO) contributes to cardiac injury in models of ischemia and diabetes, but the pathogenic mechanisms involved are unclear. MAO deaminates norepinephrine (NE) and dopamine to produce H 2 O 2 and highly reactive ''catecholaldehydes,'' which may be toxic to mitochondria due to the localization of MAO to the outer mitochondrial membrane. We performed a comprehensive analysis of catecholamine metabolism and its impact on mitochondrial energetics in atrial myocardium obtained from patients with and without type 2 diabetes. Results: Content and maximal activity of MAO-A and MAO-B were higher in the myocardium of patients with diabetes and they were associated with body mass index. Metabolomic analysis of atrial tissue from these patients showed decreased catecholamine levels in the myocardium, supporting an increased flux through MAOs. Catecholaldehyde-modified protein adducts were more abundant in myocardial tissue extracts from patients with diabetes and were confirmed to be MAO dependent. NE treatment suppressed mitochondrial ATP production in permeabilized myofibers from patients with diabetes in an MAO-dependent manner. Aldehyde dehydrogenase (ALDH) activity was substantially decreased in atrial myocardium from these patients, and metabolomics confirmed lower levels of ALDH-catalyzed catecholamine metabolites. Proteomic analysis of catechol-modified proteins in isolated cardiac mitochondria from these patients identified >300 mitochondrial proteins to be potential targets of these unique carbonyls. Innovation and Conclusion: These findings illustrate a unique form of carbonyl toxicity driven by MAOmediated metabolism of catecholamines, and they reveal pathogenic factors underlying cardiometabolic disease. Importantly, they suggest that pharmacotherapies targeting aldehyde stress and catecholamine metabolism in heart may be beneficial in patients with diabetes and cardiac disease. Antioxid. Redox Signal. 35, 235-251.
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