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Full-Text Articles in Physical Sciences and Mathematics

Final Butte Priority Soils Operable Unit (Bpsou) Unreclaimed (Ur) Sites: Ur-35 Remedial Action Work Plan (Rawp), Pioneer Technical Services, Inc. Jun 2024

Final Butte Priority Soils Operable Unit (Bpsou) Unreclaimed (Ur) Sites: Ur-35 Remedial Action Work Plan (Rawp), Pioneer Technical Services, Inc.

Silver Bow Creek/Butte Area Superfund Site

No abstract provided.


Fundamental Mechanisms Of Energy Exchanges In Autonomous Measurements Based On Dispersive Qubit-Light Interaction, Nicolò Piccione, Maria Maffei, Xiayu Linpeng, Andrew N. Jordan, Kater W. Murch, Alexia Auffèves Jun 2024

Fundamental Mechanisms Of Energy Exchanges In Autonomous Measurements Based On Dispersive Qubit-Light Interaction, Nicolò Piccione, Maria Maffei, Xiayu Linpeng, Andrew N. Jordan, Kater W. Murch, Alexia Auffèves

Mathematics, Physics, and Computer Science Faculty Articles and Research

Measuring an observable which does not commute with the Hamiltonian of a quantum system usually modifies the mean energy of this system. In an autonomous measurement scheme, coupling the system to a quantum meter, the system's energy change must be compensated by the meter's energy change. Here, we theoretically study such an autonomous meter-system dynamics: a qubit interacting dispersively with a light pulse propagating in a one-dimensional waveguide. The phase of the light pulse is shifted, conditioned to the qubit's state along the 𝑧 direction, while the orientation of the qubit Hamiltonian is arbitrary. As the interaction is dispersive, photon …


Nanodysferlins Support Membrane Repair And Binding To Trim72/Mg53 But Do Not Localize To T-Tubules Or Stabilize Ca2+ Signaling, Joaquin Muriel, Valeriy Lukyanenko, Thomas A. Kwiatkowski, Yi Li, Sayak Bhattacharya, Kassidy K. Banford, Daniel Garman, Hannah R. Bulgart, Roger B. Sutton, Noah Weisleder, Robert J. Bloch Jun 2024

Nanodysferlins Support Membrane Repair And Binding To Trim72/Mg53 But Do Not Localize To T-Tubules Or Stabilize Ca2+ Signaling, Joaquin Muriel, Valeriy Lukyanenko, Thomas A. Kwiatkowski, Yi Li, Sayak Bhattacharya, Kassidy K. Banford, Daniel Garman, Hannah R. Bulgart, Roger B. Sutton, Noah Weisleder, Robert J. Bloch

Chemistry Faculty Publications

Mutations in the DYSF gene, encoding the protein dysferlin, lead to several forms of muscular dystrophy. In healthy skeletal muscle, dysferlin concentrates in the transverse tubules and is involved in repairing the sarcolemma and stabilizing Ca2+ signaling after membrane disruption. The DYSF gene encodes 7-8 C2 domains, several Fer and Dysf domains, and a C-terminal transmembrane sequence. Because its coding sequence is too large to package in adeno-associated virus, the full-length sequence is not amenable to current gene delivery methods. Thus, we have examined smaller versions of dysferlin, termed "nanodysferlins," designed to eliminate several C2 domains, specifically C2 domains D, …


2024 June 13 - Tennessee Weekly Drought Summary, Tennessee Climate Office, East Tennessee State University Jun 2024

2024 June 13 - Tennessee Weekly Drought Summary, Tennessee Climate Office, East Tennessee State University

Tennessee Climate Office Weekly Drought Summaries

No abstract provided.


Re: Approval Of The Draft Final Silver Bow Creek Conservation Area Repository And Haul Route Quality Assurance Project Plan (Qapp) (Dated June 10, 2024), Emma Rott Jun 2024

Re: Approval Of The Draft Final Silver Bow Creek Conservation Area Repository And Haul Route Quality Assurance Project Plan (Qapp) (Dated June 10, 2024), Emma Rott

Silver Bow Creek/Butte Area Superfund Site

No abstract provided.


Re: Comments On The 2024 Draft Final Butte Priority Soils Operable Unit (Bpsou) Interim Site- Wide Groundwater Monitoring Quality Assurance Project Plan (Qapp) (Dated November 29, 2023), Emma Rott Jun 2024

Re: Comments On The 2024 Draft Final Butte Priority Soils Operable Unit (Bpsou) Interim Site- Wide Groundwater Monitoring Quality Assurance Project Plan (Qapp) (Dated November 29, 2023), Emma Rott

Silver Bow Creek/Butte Area Superfund Site

No abstract provided.


Clinically Proven Natural Products In Aid Of Treating Parkinson's Disease: A Comprehensive Review, Md Abul Hasan Roni, Md. Abu Bakar Siddique Jami, Sajidul Hoque, Md. Al Hasibuzzaman, Kazi Hamida Banu, Rozina, Farzana Ansari, Md Sohel, Md. Ashifuzzaman, Nazmul Huda Jun 2024

Clinically Proven Natural Products In Aid Of Treating Parkinson's Disease: A Comprehensive Review, Md Abul Hasan Roni, Md. Abu Bakar Siddique Jami, Sajidul Hoque, Md. Al Hasibuzzaman, Kazi Hamida Banu, Rozina, Farzana Ansari, Md Sohel, Md. Ashifuzzaman, Nazmul Huda

Chemistry Faculty Publications and Presentations

Parkinson's disease (PD) is a neurodegenerative disorder that is caused by degeneration of nerve cells in the part of the brain called the substantia nigra, which controls movement. Although there is some considerable evidence with conventional drugs for PD, treating patients becomes increasingly difficult due to their short- and long-term adverse effects and other restrictions. This dire circumstance emphasizes the need for an innovative, strong alternative treatment for PD. Plants and natural products are considered one of the most important sources of bioactive molecules against a wide range of health disorders. With mechanistic insights, this systematic review explains the efficacy …


Methionine Sulfoxide Speciation In Mouse Hippocampus Revealed By Global Proteomics Exhibits Age- And Alzheimer’S Disease-Dependent Changes Targeted To Mitochondrial And Glycolytic Pathways, Filipa Blasco Tavares Pereira Lopes, Daniela Schlatzer, Mengzhen Li, Serhan Yılmaz, Rihua Wang, Xin Qi, Marzieh Ayati, Mehmet Koyutürk, Mark R. Chance Jun 2024

Methionine Sulfoxide Speciation In Mouse Hippocampus Revealed By Global Proteomics Exhibits Age- And Alzheimer’S Disease-Dependent Changes Targeted To Mitochondrial And Glycolytic Pathways, Filipa Blasco Tavares Pereira Lopes, Daniela Schlatzer, Mengzhen Li, Serhan Yılmaz, Rihua Wang, Xin Qi, Marzieh Ayati, Mehmet Koyutürk, Mark R. Chance

Computer Science Faculty Publications and Presentations

Methionine oxidation to the sulfoxide form (MSox) is a poorly understood post-translational modification of proteins associated with non-specific chemical oxidation from reactive oxygen species (ROS), whose chemistries are linked to various disease pathologies, including neurodegeneration. Emerging evidence shows MSox site occupancy is, in some cases, under enzymatic regulatory control, mediating cellular signaling, including phosphorylation and/or calcium signaling, and raising questions as to the speciation and functional nature of MSox across the proteome. The 5XFAD lineage of the C57BL/6 mouse has well-defined Alzheimer’s and aging states. Using this model, we analyzed age-, sex-, and disease-dependent MSox speciation in the mouse hippocampus. …


Methionine Sulfoxide Speciation In Mouse Hippocampus Revealed By Global Proteomics Exhibits Age- And Alzheimer’S Disease-Dependent Changes Targeted To Mitochondrial And Glycolytic Pathways, Filipa Blasco Tavares Pereira Lopes, Daniela Schlatzer, Mengzhen Li, Serhan Yılmaz, Rihua Wang, Xin Qi, Marzieh Ayati, Mehmet Koyutürk, Mark R. Chance Jun 2024

Methionine Sulfoxide Speciation In Mouse Hippocampus Revealed By Global Proteomics Exhibits Age- And Alzheimer’S Disease-Dependent Changes Targeted To Mitochondrial And Glycolytic Pathways, Filipa Blasco Tavares Pereira Lopes, Daniela Schlatzer, Mengzhen Li, Serhan Yılmaz, Rihua Wang, Xin Qi, Marzieh Ayati, Mehmet Koyutürk, Mark R. Chance

Computer Science Faculty Publications and Presentations

Methionine oxidation to the sulfoxide form (MSox) is a poorly understood post-translational modification of proteins associated with non-specific chemical oxidation from reactive oxygen species (ROS), whose chemistries are linked to various disease pathologies, including neurodegeneration. Emerging evidence shows MSox site occupancy is, in some cases, under enzymatic regulatory control, mediating cellular signaling, including phosphorylation and/or calcium signaling, and raising questions as to the speciation and functional nature of MSox across the proteome. The 5XFAD lineage of the C57BL/6 mouse has well-defined Alzheimer’s and aging states. Using this model, we analyzed age-, sex-, and disease-dependent MSox speciation in the mouse hippocampus. …


Data Visualization, Licensing, And Other Generative Ai Initiatives At Minnesota State University Mankato, Evan Rusch, Nat Gustafson-Sundell Jun 2024

Data Visualization, Licensing, And Other Generative Ai Initiatives At Minnesota State University Mankato, Evan Rusch, Nat Gustafson-Sundell

Library Services Publications

At Minnesota State University Mankato (MNSU), we’ve undertaken several experiments and initiatives focused on Generative Artificial Intelligence. At the start of the fall semester, we collaborated with university Information Technology Services to present a professional development session for returning faculty through the MNSU Center for Excellence in Teaching & Learning on “5 Tips for Teaching with AI.” We also presented to librarians across the regional consortium, Minitex, on “The Library & Generative AI.” This presentation included several demonstrations. It was offered as an introduction to Generative AI focused on topics most relevant to librarians, including information literacy, as well as …


Hidden Scientists/Hidden Creatives, Con Kennedy Jun 2024

Hidden Scientists/Hidden Creatives, Con Kennedy

Conference Presentations

This presentation discussed how the UN Sustainable Development Goals (SDGs) were integrated into an existing graphic design module delivered on the BA in Visual Communication Design in a joint project with the TU Dublin School of Art and Design, School of Biological, Health and Sports Sciences
 Sustainability and Research Hub
Research, the Ethics and Integrity Office. The project explored underrepresented women in science and graphic design.


Heavy Metals Implications To Sediment Microbiome And Coral Response To Arsenic Dosing, Dimitrios G. Giarikos, Amy Hirons, Jose V. Lopez, Abigail Renegar, Jason Gershman Jun 2024

Heavy Metals Implications To Sediment Microbiome And Coral Response To Arsenic Dosing, Dimitrios G. Giarikos, Amy Hirons, Jose V. Lopez, Abigail Renegar, Jason Gershman

SECLER Data

No abstract provided.


Schur Analysis Over The Unit Spectral Ball, Daniel Alpay, Ilwoo Choo Jun 2024

Schur Analysis Over The Unit Spectral Ball, Daniel Alpay, Ilwoo Choo

Mathematics, Physics, and Computer Science Faculty Articles and Research

We begin a study of Schur analysis when the variable is now a matrix rather than a complex number. We define the corresponding Hardy space, Schur multipliers and their realizations, and interpolation. Possible applications of the present work include matrices of quaternions, matrices of split quaternions, and other algebras of hypercomplex numbers.


Complete Genome Sequence Of Strain Jm503a, A Genetically Tractable Dental Abscess Clinical Isolate, Dustin L. Higashi, Anh Nguyen, Hua Qin, Christina Borland, Elizabeth A. Palmer, Nicolas Biais, Jens Kreth, Justin Merritt Jun 2024

Complete Genome Sequence Of Strain Jm503a, A Genetically Tractable Dental Abscess Clinical Isolate, Dustin L. Higashi, Anh Nguyen, Hua Qin, Christina Borland, Elizabeth A. Palmer, Nicolas Biais, Jens Kreth, Justin Merritt

Chemistry Faculty Publications and Presentations

Parvimonas micra is a pathobiont of humans that is often found in abundance at sites of mucosal inflammation as well as within malignant tumors. Here, we report the complete genome sequence of P. micra strain JM503A, which is a genetically tractable clinical isolate derived from a human odontogenic abscess specimen.


Production Of The Siderophore Lysochelin In Rich Media Through Maltose-Promoted High-Density Growth Of Lysobacter Sp. 3655, Fang Zhang, Jia Liu, Lin Jiang, Yongbiao Zheng, Lingjun Yu, Liangcheng Du Jun 2024

Production Of The Siderophore Lysochelin In Rich Media Through Maltose-Promoted High-Density Growth Of Lysobacter Sp. 3655, Fang Zhang, Jia Liu, Lin Jiang, Yongbiao Zheng, Lingjun Yu, Liangcheng Du

Chemistry Department: Faculty Publications

Siderophores are produced by bacteria in iron-restricted conditions. However, we found maltose could induce the biosynthesis of the siderophore lysochelin in Lysobacter sp. 3655 in rich media that are not compatible with siderophore production. Maltose markedly promoted cell growth, with over 300% increase in cell density (OD600) when LB medium was added with maltose (LBM). While lysochelin was not detectable when OD600 in LBM was below 5.0, the siderophore was clearly produced when OD600 reached 7.5 and dramatically increased when OD600 was 15.0. Coincidently, the transcription of lysochelin biosynthesis genes was remarkably enhanced following the …


Nidus Idearum. Scilogs, Xiv: Superhyperalgebra, Florentin Smarandache Jun 2024

Nidus Idearum. Scilogs, Xiv: Superhyperalgebra, Florentin Smarandache

Branch Mathematics and Statistics Faculty and Staff Publications

In this fourteenth book of scilogs – one may find topics on examples where neutrosophics works and others don’t, law of included infinitely-many-middles, decision making in games and real life through neutrosophic lens, sociology by neutrosophic methods, Smarandache multispace, algebraic structures using natural class of intervals, continuous linguistic set, cyclic neutrosophic graph, graph of neutrosophic triplet group , how to convert the crisp data to neutrosophic data, n-refined neutrosophic set ranking, adjoint of a square neutrosophic matrix, neutrosophic optimization, de-neutrosophication, the n-ary soft set relationship, hypersoft set, extending the hypergroupoid to the superhypergroupoid, alternative ranking, Dezert-Smarandache Theory (DSmT), reconciliation between …


Spatial Targeting Of Irrigation Development And Water Resource Management To Mitigate Vector-Borne Disease, April Frake, Brad Peter, Grivin Chipula, Joseph Messina Jun 2024

Spatial Targeting Of Irrigation Development And Water Resource Management To Mitigate Vector-Borne Disease, April Frake, Brad Peter, Grivin Chipula, Joseph Messina

Geosciences Faculty Publications and Presentations

Scaling irrigated agriculture is a global strategy to mitigate food insecurity concerns. While expanding irrigated agriculture is critical to meeting food production demands, it is important to consider how these land use and land cover changes (LULCC) may alter the water resources of landscapes and impact the spatiotemporal epidemiology of disease. Here, a generalizable method is presented to inform irrigation development decision-making aimed at increasing crop production through irrigation while simultaneously mitigating malaria risk to surrounding communities. Changes to the spatiotemporal patterns of malaria vector (Anopheles gambiae s.s.) suitability, driven by irrigated agricultural expansion, are presented for Malawi's rainy and …


Cellmarkerpipe: Cell Marker Identification And Evaluation Pipeline In Single Cell Transcriptomes, Yinglu Jia, Pengchong Ma, Qiuming Yao Jun 2024

Cellmarkerpipe: Cell Marker Identification And Evaluation Pipeline In Single Cell Transcriptomes, Yinglu Jia, Pengchong Ma, Qiuming Yao

School of Computing: Faculty Publications

Assessing marker genes from all cell clusters can be time-consuming and lack systematic strategy. Streamlining this process through a unified computational platform that automates identification and benchmarking will greatly enhance efficiency and ensure a fair evaluation. We therefore developed a novel computational platform, cellMarkerPipe (https:// github. com/ yao- labor atory/ cellM arker Pipe), for automated cell-type specific marker gene identification from scRNA-seq data, coupled with comprehensive evaluation schema. CellMarkerPipe adaptively wraps around a collection of commonly used and state-of-the-art tools, including Seurat, COSG, SC3, SCMarker, COMET, and scGeneFit. From rigorously testing across diverse samples, we ascertain SCMarker’s overall reliable performance …


The Budget Proposal As A Constructive Collections Engagement Tool And Practice, Evan Rusch, Pat Lienemann, Heidi J. Southworth, Nat Gustafson-Sundell Jun 2024

The Budget Proposal As A Constructive Collections Engagement Tool And Practice, Evan Rusch, Pat Lienemann, Heidi J. Southworth, Nat Gustafson-Sundell

Library Services Publications

At Minnesota State University Mankato (MNSU), our story might sound familiar. After more than a decade of flat or decreased budgets, we have cancelled hundreds of journal subscriptions and numerous journal packages. We do occasionally add journals, but only by cancelling others. We often say we are “managing library decline,” and our primary objective is to cut cleanly and accurately, so that we can continue to support accreditation and an evolving curriculum. Over the years, we have developed various tools to guide our cuts and we have demonstrated these at NASIG and elsewhere. These tools have also served for collection …


Re: Approval Of The Butte Priority Soils Operable Unit Residential Metals Abatement Program Yard Submittals (Dated April 24, 2024) And Draft Rmap Remedial Action Work Plan (Dated May 7, 2024), Molly Roby Jun 2024

Re: Approval Of The Butte Priority Soils Operable Unit Residential Metals Abatement Program Yard Submittals (Dated April 24, 2024) And Draft Rmap Remedial Action Work Plan (Dated May 7, 2024), Molly Roby

Silver Bow Creek/Butte Area Superfund Site

No abstract provided.


Draft Final Revised Residential Metals Abatement Program (Rmap) Quality Assurance Project Plan (Qapp) (Residential Parcels), Pioneer Technical Services, Inc. Jun 2024

Draft Final Revised Residential Metals Abatement Program (Rmap) Quality Assurance Project Plan (Qapp) (Residential Parcels), Pioneer Technical Services, Inc.

Silver Bow Creek/Butte Area Superfund Site

No abstract provided.


A Modified Switching Procedure From Temporary To Tunneled Central Venous Dialysis Catheters, Johannes Eberhard, Constantin Bedau, Andrew Genius Chapple, Julia Klein, Christoph Reissfelder, Anna Isabelle Kaelsch, Andreas Lutz Heinrich Gerken, Sebastian Zach, Kay Schwenke Jun 2024

A Modified Switching Procedure From Temporary To Tunneled Central Venous Dialysis Catheters, Johannes Eberhard, Constantin Bedau, Andrew Genius Chapple, Julia Klein, Christoph Reissfelder, Anna Isabelle Kaelsch, Andreas Lutz Heinrich Gerken, Sebastian Zach, Kay Schwenke

School of Medicine Faculty Publications

Background: Tunneled central venous catheters are commonly used for dialysis in patients without a functional permanent vascular access. In an emergent setting, a non-tunneled, temporary central venous catheter is often placed for immediate dialysis. The most critical step in the catheter insertion is venipuncture, which is often a major cause for longer intervention times and procedure-related adverse events. To avoid this critical step when placing a more permanent tunneled catheter, an exchange over a previously placed temporary one can be considered. In this paper, we present a modified switching approach with a separate access site. Methods: In this retrospective analysis …


On The Impact Of Geospace Weather On The Occurrence Of M7.8/M7.5 Earthquakes On 6 February 2023 (Turkey), Possibly Associated With The Geomagnetic Storm Of 7 November 2022, Dimitar Ouzounov, Galina Khachikyan Jun 2024

On The Impact Of Geospace Weather On The Occurrence Of M7.8/M7.5 Earthquakes On 6 February 2023 (Turkey), Possibly Associated With The Geomagnetic Storm Of 7 November 2022, Dimitar Ouzounov, Galina Khachikyan

Mathematics, Physics, and Computer Science Faculty Articles and Research

A joint analysis of solar wind, geomagnetic field, and earthquake catalog data showed that before the catastrophic M = 7.8 and M = 7.5 Kahramanmaras earthquake sequence on 6 February 2023, a closed strong magnetic storm occurred on 7 November 2022, SYM/H = −117 nT. The storm started at 08:04 UT. At this time, the high-latitudinal part of Turkey’s longitudinal region of future epicenters was located under the polar cusp, where the solar wind plasma would directly access the Earth’s environment. The time delay between storm onset and earthquake occurrence was ~91 days. We analyzed all seven strong (M7+) earthquakes …


2024 June 6 - Tennessee Weekly Drought Summary, Tennessee Climate Office, East Tennessee State University Jun 2024

2024 June 6 - Tennessee Weekly Drought Summary, Tennessee Climate Office, East Tennessee State University

Tennessee Climate Office Weekly Drought Summaries

No abstract provided.


Supplementary Files For: "Interactive Modeling Of Bear Lake Elevations In A Future Climate", Benjamin D. Shaw, Scout Jarman, Brennan Bean, Kevin R. Moon, Wei Zhang, Nathan Butler, Tommy Bolton, April Knight, Emeline Haroldsen, Abby Funk, Rebecca Higbee Jun 2024

Supplementary Files For: "Interactive Modeling Of Bear Lake Elevations In A Future Climate", Benjamin D. Shaw, Scout Jarman, Brennan Bean, Kevin R. Moon, Wei Zhang, Nathan Butler, Tommy Bolton, April Knight, Emeline Haroldsen, Abby Funk, Rebecca Higbee

Browse all Datasets

The water level, or elevation, of Bear Lake has a significant impact on agriculture, power, infrastructure, and recreation for communities around the lake. Climatological variables, such as precipitation, temperature, and snowfall, all have an impact on the elevation of Bear Lake. As the climate changes due to greenhouse gas emissions, the typical behaviors of these climate variables change, leading to new behaviors in Bear Lake elevation. Because of the importance of Bear Lake, it is vital to be able to model and understand how Bear Lake's elevation may change in the face of different climate scenarios and to gain further …


Strong Edge Burst With Bipolar Non-Hermitian Skin Effect, Cem Yuce, Hamidreza Ramezani Jun 2024

Strong Edge Burst With Bipolar Non-Hermitian Skin Effect, Cem Yuce, Hamidreza Ramezani

Physics and Astronomy Faculty Publications and Presentations

We consider a system exhibiting the bipolar non-Hermitian skin effect (NHSE), where bipolar skin states are localized at both edges, and discuss how the topological funneling effect can occur with a single focal point in this system. We explore a topological phase transition from bipolar NHSE to NHSE, which alters the localization characteristics of the eigenstates. After the transition, both the delocalized and bipolar skin states transform into skin states. The non-Hermitian edge burst is a novel and unexpected feature of non-Hermitian quantum dynamics, characterized by substantial particle loss at the boundary of a system. Using the model displaying bipolar …


Oscillations In Neuronal Activity: A Neuron-Centered Spatiotemporal Model Of The Unfolded Protein Response In Prion Diseases, Elliot M. Miller, Tat Chung D. Chan, Carlos Montes-Matamoros, Omar Sharif, Laurent Pujo-Menjouet, Michael R. Lindstrom Jun 2024

Oscillations In Neuronal Activity: A Neuron-Centered Spatiotemporal Model Of The Unfolded Protein Response In Prion Diseases, Elliot M. Miller, Tat Chung D. Chan, Carlos Montes-Matamoros, Omar Sharif, Laurent Pujo-Menjouet, Michael R. Lindstrom

School of Mathematical and Statistical Sciences Faculty Publications and Presentations

Many neurodegenerative diseases (NDs) are characterized by the slow spatial spread of toxic protein species in the brain. The toxic proteins can induce neuronal stress, triggering the Unfolded Protein Response (UPR), which slows or stops protein translation and can indirectly reduce the toxic load. However, the UPR may also trigger processes leading to apoptotic cell death and the UPR is implicated in the progression of several NDs. In this paper, we develop a novel mathematical model to describe the spatiotemporal dynamics of the UPR mechanism for prion diseases. Our model is centered around a single neuron, with representative proteins P …


2024 Spring Term Sls261/Phy206 Syllabus, Gustavo Machado Monteiro Jun 2024

2024 Spring Term Sls261/Phy206 Syllabus, Gustavo Machado Monteiro

Open Educational Resources

No abstract provided.


Topological Regression As An Interpretable And Efficient Tool For Quantitative Structureactivity Relationship Modeling, Ruibo Zhang, Daniel Nolte, Cesar Sanchez-Villalobos, Souparno Ghosh, Ranadip Pal Jun 2024

Topological Regression As An Interpretable And Efficient Tool For Quantitative Structureactivity Relationship Modeling, Ruibo Zhang, Daniel Nolte, Cesar Sanchez-Villalobos, Souparno Ghosh, Ranadip Pal

Department of Statistics: Faculty Publications

Quantitative structure-activity relationship (QSAR)modeling is a powerful tool for drug discovery, yet the lack of interpretability of commonly used QSAR models hinders their application inmolecular design.We propose a similaritybased regression framework, topological regression (TR), that offers a statistically grounded, computationally fast, and interpretable technique to predict drug responses. We compare the predictive performance of TR on 530 ChEMBL human target activity datasets against the predictive performance of deep-learning-based QSAR models. Our results suggest that our sparse TR model can achieve equal, if not better, performance than the deep learningbased QSAR models and provide better intuitive interpretation by extracting an approximate …


Mechanism Of Nitrone Formation By A Flavin-Dependent Monooxygenase, Sydney B. Johnson, Hao Li, Hannah Valentino, Pablo Sobrado Jun 2024

Mechanism Of Nitrone Formation By A Flavin-Dependent Monooxygenase, Sydney B. Johnson, Hao Li, Hannah Valentino, Pablo Sobrado

Chemistry Faculty Research & Creative Works

OxaD is a flavin-dependent monooxygenase (FMO) responsible for catalyzing the oxidation of an indole nitrogen atom, resulting in the formation of a nitrone. Nitrones serve as versatile intermediates in complex syntheses, including challenging reactions like cycloadditions. Traditional organic synthesis methods often yield limited results and involve environmentally harmful chemicals. Therefore, the enzymatic synthesis of nitrone-containing compounds holds promise for more sustainable industrial processes. In this study, we explored the catalytic mechanism of OxaD using a combination of steady-state and rapid-reaction kinetics, site-directed mutagenesis, spectroscopy, and structural modeling. Our investigations showed that OxaD catalyzes two oxidations of the indole nitrogen of …