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Cpm-8 Europa Unveiled: A Multi-Wavelength Analysis, Trinity A. Ward, Michelle Deady

SC Upstate Research Symposium

This study is an analysis of the compositional structure of Jupiter’s icy moon, Europa, by utilizing multi-wavelength spectroscopy. The objective of this study is to enhance our understanding of Europa’s compositional and potential biological characteristics.

Spectral data was obtained from various space missions and instruments. We are looking at imaging and spectroscopy-focused instruments RALPH, LORRI, LEISA, ALICE, and MVIC which were all part of the New Horizons spacecraft that launched in 2006. The data collected was from the Jupiter fly-by in February-March 2007.

This project sets the tone for the year with the upcoming Europa Clipper mission by NASA, set …

Hgs-3 The Influence Of A Tandem Cycling Program In The Community On Physical And Functional Health, Therapeutic Bonds, And Quality Of Life For Individuals And Care Partners Coping With Parkinson’S Disease, Leila Djerdjour, Jennifer L. Trilk

SC Upstate Research Symposium

Purpose Statement: Several studies have shown that aerobic exercise can have a positive impact on alleviating symptoms experienced by individuals with Parkinson's disease (PD). Despite this evidence, the potential benefits of exercise for both PD patients and their care partners (PD dyad) remain unexplored. This research project investigates the effectiveness, therapeutic collaborations, and physical outcomes of a virtual reality (VR) tandem cycling program specifically designed for PD dyads.

Methods: Following approval from the Prisma Health Institutional Review Board, individuals with PD were identified and screened by clinical neurologists. The pre-testing measures for PD dyads (N=9) included emotional and cognitive status …

Role Of Intermolecular Interactions Between Nanoparticle Capping Ligands And Hydrogel Surfaces During Sliding, Lauren Buckley, Connor Bovia, Griffin Gleeson

23rd Annual A. Paul and Carol C. Schaap Celebration of Undergraduate Research and Creative Activity (2024)

Modern treatments for osteoarthritis increasingly involve the use of nanoparticles as drugdelivery systems, but there is little known about the influence of nanoparticle chemical composition and surface chemistry between nanoparticles and soft materials in sliding contact. This work implements cartilage-mimicking polyacrylamide (PAM) hydrogels as a well-studied, fundamental platform. In situ (in a fluid environment) macroscale friction tests as a function of shear rate were conducted with a rheometer with a tribology adapter, controlling for contact pressure. Comparing different nanoparticle compositions, citrate capped metal (gold) nanoparticles exhibited a 50% increase in friction relative to water. With no difference in solution viscosity, …

Structure Of Native Four-Repeat Satellite Iii Sequence With Non-Canonical Base Interactions, Erin Chen , '23, M. Trajkovski, Hyun Kyung Lee , '21, Samantha Nyovanie, Kailey N. Martin, W. L. Dean, M. Tahiliani, J. Plavec, Liliya A. Yatsunyk

Chemistry & Biochemistry Faculty Works

Tandem-repetitive DNA (where two or more DNA bases are repeated numerous times) can adopt non-canonical secondary structures. Many of these structures are implicated in important biological processes. Human Satellite III (HSat3) is enriched for tandem repeats of the sequence ATGGA and is located in pericentromeric heterochromatin in many human chromosomes. Here, we investigate the secondary structure of the four-repeat HSat3 sequence 5′-ATGGA ATGGA ATGGA ATGGA-3′ using X-ray crystallography, NMR, and biophysical methods. Circular dichroism spectroscopy, thermal stability, native PAGE, and analytical ultracentrifugation indicate that this sequence folds into a monomolecular hairpin with non-canonical base pairing and B-DNA characteristics at concentrations …

Understanding The Mechanism Behind Hfip's Effect On Diastereomeric Separation Of Oligonucleotides, Ian Neidigh

Honors Theses

The goal of this research was to determine the mechanism behind 1,1,1,3,3,3-hexafluoroisopropanol's (HFIP0 ability to suppress the separation of oligonucleotide diastereomers. This was accomplished by selecting different molecules that were like HFIP but differed in specific ways such as polarity, number and type of halogen(s), alcohol group location, carbon chain length, hydrophobicity, and chao/kosmotropicity. These molecules replaced HFIP in an IPRP chromatography method to determine if splitting of the diastereomers was observed and then they would becompared to HFIP's effect. Viscosity tests were to run to acquire quantitative data to determine chao/kosmotropicity. No decisive trend among a single factor was …

Shared Genomic Segments Analysis Identifies Mhc Class I And Class Iii Molecules As Genetic Risk Factors For Juvenile Idiopathic Arthritis, Cecile N. Avery, Nicole D. Russell, Cody J. Steely, Aimee O. Hersh, John F. Bohnsack, Sampath Prahalad, Lynn B. Jorde

Markey Cancer Center Faculty Publications

Juvenile idiopathic arthritis (JIA) is a complex rheumatic disease encompassing several clinically defined subtypes of varying severity. The etiology of JIA remains largely unknown, but genome-wide association studies (GWASs) have identified up to 22 genes associated with JIA susceptibility, including a well-established association with HLA-DRB1. Continued investigation of heritable risk factors has been hindered by disease heterogeneity and low disease prevalence. In this study, we utilized shared genomic segments (SGS) analysis on whole-genome sequencing of 40 cases from 12 multi-generational pedigrees significantly enriched for JIA. Subsets of cases are connected by a common ancestor in large extended pedigrees, increasing the …

Cytokinesis And Dbf2, Katharine Gray, Katie Shannon

Undergraduate Research Conference at Missouri S&T

During cell division, the cytoplasm must be divided between the parent and daughter cell. The Mitotic Exit Network (MEN) is a signaling pathway that allows a dividing cell to exit mitosis and complete cytokinesis. Obf2 is a MEN protein kinase in yeast, which provides a simplified model for studying this conserved pathway. By regulating Dbf2s' activity through phosphorylation mutants, its effect on cytokinesis can be studied. Cells were viewed under a microscope, to visualize division errors. Yeast cells that fail to complete cytokinesis will form chains, as the budding daughter cells fail to separate from their parents. Chains of 3 …

Effect Of Morphology As A Function Of The K-Index On The Drug Loading And Release Profiles In Polyurea And Poly(Isocyanurate-Urethane) Aerogels, Kamden J. George, Stephen Y. Owusu, Chariklia Sotiriou-Leventis

Undergraduate Research Conference at Missouri S&T

This study explores the potential to predict the drug loading and release profiles of aerogels based on their morphologies: a milestone in drug delivery research which can help save time and cost invested in formulating new aerogel drug carriers and cut-down evaluation of the drug delivery capabilities of aerogels to a few experimental runs. Polyurea (PUA) and poly (isocyanurate-urethane) (PIR-PUR) aerogels were used as model systems while 5-fluorouracil (5-FU) and paracetamol (PM) were used as model drugs. These model systems were chosen because they can be synthesized into different morphologies identified by the so-called K-index (contact angle:porosity). The model drugs …

Killing Cancer: Manipulating Hydrophobic Vanadium Complexes To Improve Anti-Cancer Activity, Levi Ausherman, Debbie C. Crans, Peter A. Lay, Maggi Braasch-Turi

SACAD: Scholarly Activities

Hydrophobic vanadium complexes have recently shown improved anti-cancer activities compared to cisplatin. The hydrophobicity and anti-proliferative activity of [VO(Hshed)(dtb)] ([Hshed= N-(salicylideneaminato)-N’-(2-hydroxyethyl)-1,2-ethanediamine and dtb= 3,5-di(tert-butyl)catechol)]) have inspired the development of a library of hydrophobic vanadium complexes. Increasing the steric bulk of the catechol ligand has been shown to have a direct impact on hydrophobicity and anti-proliferative activities. Currently at Fort Hays State University, the Braasch-Turi group is synthesizing VO(HSHED)(dtb) to build up material to support the chemical analysis and biological assay performed by our collaborators at Colorado State University and the University of Sydney, Australia, respectively. In the future, we plan …

Ultrasoft Platelet-Like Particles Stop Bleeding In Rodent And Porcine Models Of Trauma, Kimberly Nellenbach, Emily Mihalko, Seema Nandi, Drew W. Koch, Jagathpala Shetty, Leandra Moretti, Jennifer Sollinger, Nina Moiseiwitsch, Ana Sheridan, Sanika Pandit, Maureane Hoffman, Lauren V. Schnabel, L. Andrew Lyon, Thomas H. Barker, Ashley C. Brown

Engineering Faculty Articles and Research

Uncontrolled bleeding after trauma represents a substantial clinical problem. The current standard of care to treat bleeding after trauma is transfusion of blood products including platelets; however, donated platelets have a short shelf life, are in limited supply, and carry immunogenicity and contamination risks. Consequently, there is a critical need to develop hemostatic platelet alternatives. To this end, we developed synthetic platelet-like particles (PLPs), formulated by functionalizing highly deformable microgel particles composed of ultralow cross-linked poly (N-isopropylacrylamide) with fibrin-binding ligands. The fibrin-binding ligand was designed to target to wound sites, and the cross-linking of fibrin polymers was designed …

An Undergraduate Laboratory Module Integrating Organic Chemistry And Polymer Science, Arya Patel, Michael Arik, Amrita Sarkar

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

Polymer science is receiving wider acceptance in the organic chemistry community; thus, it is imperative to include it in the undergraduate organic chemistry curriculum. Despite the ever-increasing popularity of the topic of polymer chemistry in undergraduate curricula, a comprehensive laboratory experiment module describing a polypeptide synthesis by ring-opening polymerization of N-carboxyanhydride (NCA ROP) and a homopolymer synthesis by activators-regenerated by electron-transfer for atom transfer radical polymerization (ARGET ATRP) has yet to be proposed. Herein, we report a semester-long, ten week undergraduate laboratory module focusing on the synthesis and analytical characterization of polyalanine and polystyrene for an advanced organic chemistry class. …

Apigenin Alleviates Autistic-Like Stereotyped Repetitive Behaviors And Mitigates Brain Oxidative Stress In Mice, Petrilla Jayaprakash, Dmytro Isaev, Keun-Hang Susan Yang, Rami Beiram, Murat Oz, Bassem Sadek

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Studying the involvement of nicotinic acetylcholine receptors (nAChRs), specifically α7-nAChRs, in neuropsychiatric brain disorders such as autism spectrum disorder (ASD) has gained a growing interest. The flavonoid apigenin (APG) has been confirmed in its pharmacological action as a positive allosteric modulator of α7-nAChRs. However, there is no research describing the pharmacological potential of APG in ASD. The aim of this study was to evaluate the effects of the subchronic systemic treatment of APG (10–30 mg/kg) on ASD-like repetitive and compulsive-like behaviors and oxidative stress status in the hippocampus and cerebellum in BTBR mice, utilizing the reference drug aripiprazole (ARP, 1 …

Examination Of The Effects Of Ultraviolet Radiation On The Toxicity Of An Array Of Pesticides, Polyaromatic Hydrocarbons, And Pharmaceuticals Via In-Vitro Bioassays, Jessica R. Stephens

LSU Master's Theses

Chemicals are often released via anthropogenic means both intentionally and unintentionally into aquatic environments. The chemical fate of these compounds can vary greatly depending on numerous factors that can include but are not limited to salinity, pH, dissolved oxygen, and exposure to ultraviolet radiation. The goal of this study was to investigate the effect of UV radiation on the level of toxicity of different chemicals over time. Chemicals were selected based on previous studies of the toxicity of both parent and metabolites formed as a result of photolysis. Anthracene, phenanthrene, anthraquinone, dicloran, chlorothalonil, hydroxy chlorothalonil, benzobicyclon hydrolysate, and sertraline were …

Structural, Spectroscopic, And Computational Insights From Canavanine-Bound And Two Catalytically Compromised Variants Of The Ethylene-Forming Enzyme, Shramana Chatterjee, Matthias Fellner, Joel A. Rankin, Midhun George Thomas, Simahudeen Bathir Jaber Sathik Rifayee, Christo Christov, Jian Hu, Robert P. Hausinger

Michigan Tech Publications

The ethylene-forming enzyme (EFE) is an Fe(II), 2-oxoglutarate (2OG), and l-arginine (l-Arg)-dependent oxygenase that either forms ethylene and three CO2/bicarbonate from 2OG or couples the decarboxylation of 2OG to C5 hydroxylation of l-Arg. l-Arg binds with C5 toward the metal center, causing 2OG to change from monodentate to chelate metal interaction and OD1 to OD2 switch of D191 metal coordination. We applied anaerobic UV-visible spectroscopy, X-ray crystallography, and computational approaches to three EFE systems with high-resolution structures. The ineffective l-Arg analogue l-canavanine binds to the EFE with O5 pointing away from the metal center while promoting chelate formation by 2OG …

Two New Catalysts For Oxidation Of Water To Oxygen, Takia Sultana

LSU Master's Theses

If fuels, such as hydrogen or methanol, are to be produced from renewable energy (solar or wind) in the future, efficient catalysts will be needed, not only for fuel production reactions but for the essential simultaneous oxidation of water to O₂. Ruthenium complexes are among the more promising water oxidation catalysts (WOCs). Two new isomeric ruthenium WOCs have been prepared based on the benzylpyridyltriazole ligand (Figure 3); trans-py-[Ru(tpy)(bpt)(H₂O)]²⁺ (trans-py-1) and trans-trz-[Ru(tpy)(bpt)(H₂O)]²⁺ (trans-trz-1) (tpy = 2,2’:6’,2’’-terpyridine, bpt = benzylpyridyltriazole). Ceric ammonium nitrate [(CAN)/Ce(IV)] oxidants were …

Green Oxidation Of Aromatic Hydrazide Derivatives Using An Oxoammonium Salt, Nidheesh Phadnis, Jessica A. Molen, Shannon M. Stephens, Shayne M. Weierbach, Kyle M. Lambert, John A. Milligan

College of Life Sciences Faculty Papers

Aromatic diazenes are often prepared by oxidation of the corresponding hydrazides using stoichiometric quantities of nonrecyclable oxidants. We developed a convenient alternative protocol for the oxidation of aromatic hydrazides using Bobbitt's salt (1), a metal-free, recyclable, and commercially available oxoammonium reagent. A variety of aryl hydrazides were oxidized within 75 min at room temperature using the developed protocol. Computational insight suggests that this oxidation occurs by a polar hydride transfer mechanism.

Broad-Spectrum Lignin-Based Adhesives Using Thiol–Silyl Ether Crosslinkers, Yishayah Bension, Siteng Zhang, Tristan Menninger, Ting Ge, Chuanbing Tang

Faculty Publications

Lignin is a renewable feedstock that is abundant and inexpensive but still presents challenges for its valorization. In this work, we converted functionalized lignin into broad-spectrum adhesives using thiol–silyl ether crosslinkers. The curing behavior of adhesives was investigated via rheology of their resin forms. These materials exhibit good adhesion on diverse substrates, including wood, glass, steel, aluminium, carbon fiber, and different plastics, with the most adhesion strength in the range of 1–3 MPa. These adhesives were also explored for applications, ranging from wet conditions to different mechanically responsive materials. The mechanism of adhesion was further examined to understand the bonding …

Advanced Electroanalysis For Electrosynthesis, Monica Brachi, Wassim El Housseini, Kevin Beaver, Rohit Jadhav, Ashwini Dantanarayana, Dylan G. Boucher, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Electrosynthesis is a Popular, Environmentally Friendly Substitute for Conventional Organic Methods. It Involves using Charge Transfer to Stimulate Chemical Reactions through the Application of a Potential or Current between Two Electrodes. in Addition to Electrode Materials and the Type of Reactor Employed, the Strategies for Controlling Potential and Current Have an Impact on the Yields, Product Distribution, and Reaction Mechanism. in This Review, Recent Advances Related to Electroanalysis Applied in Electrosynthesis Were Discussed. the First Part of This Study Acts as a Guide that Emphasizes the Foundations of Electrosynthesis. These Essentials Include Instrumentation, Electrode Selection, Cell Design, and Electrosynthesis Methodologies. …

Chiral Recognition Of Chiral (Hetero)Cyclic Derivatives Probed By Tetraaza Macrocyclic Chiral Solvating Agents Via ¹H Nmr Spectroscopy, Yu Wang, Hongmei Zhao, Chunxia Yang, Lixia Fang, Li Zheng, Hehua Lv, Pericles Stavropoulos, Lin Ai, Jiaxin Zhang

Chemistry Faculty Research & Creative Works

In the Field of Chiral Recognition, Chiral Cyclic Organic Compounds, Especially Heterocyclic Organic Compounds, Have Attracted Little Attention and Have Been Rarely Studied as Chiral Substrates by Means of 1H NMR Spectroscopy. in This Paper, Enantiomers of Thiohydantoin Derivatives, Representing Typical Five-Membered N,N-Heterocycles, Have Been Synthesized and Utilized for Assignment of Absolute Configuration and Analysis of Enantiomeric Excess. All Enantiomers Have Been Successfully Differentiated with the Assistance of Novel Tetraaza Macrocyclic Chiral Solvating Agents (TAMCSAs) by 1H NMR Spectroscopy. Surprisingly, Unprecedented Nonequivalent Chemical Shift Values (Up to 2.052 Ppm) of the NH Proton of Substrates Have Been Observed, a New …

Chemistry Matters Spring 2024, Otterbein University Chemistry Department

Chemistry Matters Department Newsletter

In this Issue:

Letter from the Chair; Johnston Receives National Science Foundation Grant; Students and Faculty Travel to National Scientific Meetings; Department Acquires New Instrument; Chemistry Educators; Faculty Publish Book Chapters; Farewell to our Spring 2023 Graduates and Farewell to the Grote Family; Science Lecture Series Brings Dr. Diana Aga to Campus; Faculty Receive Recognition; A Wide Range of Undergraduate Chemistry Research Projects are Ongoing on Campus During 2023-24; High School Teachers Explore Art and Chemistry; The Cardy Chemistry Cluster; Students in the Department Earned Awards for Excellence.

Exploring Cation Exchange: Unveiling Its Significance In Biochar And Bioenergetics Applications, Gyanendra Kharel

Chemistry & Biochemistry Theses & Dissertations

Cation exchange, a cornerstone of soil chemistry and nutrient cycling, is a fundamental chemical process that occurs in soils, sediments, membranes, and other solid materials. It involves the interchange of positively charged ions, or cations, between a solid matrix and a surrounding solution. This process is crucial in various natural and engineered systems, leading to a range of applications across different fields.

This dissertation presents an extensive investigation into the applications of cation exchange in the fields of biochar and bioenergetics, encompassing three distinct aims. The first aim concentrates on the surface oxygenation of biochar through ozonization, aiming to achieve …

Impact Of Pulsed Electric Field Treatment On Barley Germination For Malting, Rose Saxton, Caitlin Lahey, Brianna Smith, Emily Hibberd, Joshua Bevan, Cini Baumhoff, Ashley Galant, Jerry Young, Brian Meyer, Owen M. Mcdougal

Chemistry and Biochemistry Faculty Publications and Presentations

The malting process takes one week to steep, germinate, and kiln barley to make malt. Making quality malt is critically important to achieve the desired attributes of the finished beer, and the process is time-intensive and costly. Malt quality is assessed by indicators including β-glucan quantity, α-amylase activity, Free Amino Nitrogen (FAN) content, and overall extract concentration in the finished malt. Here, we report Pulsed Electric Field (PEF) treatment of barley to accelerate malt production. A small-scale trial of 250 g to 1.00 kg barley, was evaluated for germination at two PEF treatment conditions, generically referred to as “low” and …

Computational Study Of Substituent Effects On The Diels-Alder Reaction Involving Furan And Maleimide For Hydrogel Synthesis, Matthew Phillips

Honors Theses

This research utilized a computational study with SPARTAN’20 software to analyze the energetics of the Diels-Alder (DA) reaction between substituted furan and maleimide. The products of this type of reaction can lead to the production of hydrogels. Hydrogels are used in multiple biomedical applications, such as controlled drug delivery systems, wound dressings (liquid bandages), contact lenses, and more. The DA reaction involves a diene (a hydrocarbon with two conjugated π bonds) and a dienophile (a hydrocarbon with one π bond). Research on the placement of electron withdrawing and electron donating groups onto the dienophile and diene has been completed in …

Decoding Molecular Recognition Mechanism Of Small Molecule Ligand-Rna Binding Pocket Systems Using Molecular Dynamics And Metadynamics, Zhixue Bai

Legacy Theses & Dissertations (2009 - 2024)

From my PhD research, under Amber99-Chen-Garcia force field, umbrella sampling and MD simulation helped us found that the 2’-5’ phosphodiester RNA backbone linkage modification on in vitro selected neomycin RNA aptamer can transfer it to ‘amikacin RNA aptamer’ by changing the conformation and backbone rigidity of the RNA binding pocket, which further influenced the binding mode and binding pathway of amikacin. Furthermore, under the same force field, metadynamics was found more powerful for simulating the binding pathway, binding mechanism and predicting binding modes of small molecule ligand recognizing its RNA target by filling up all energy basins on free energy …

Structure, Dynamics, And Redox Reactivity Of An All-Purpose Flavodoxin, Sharique Khan, Ahmadullah Ansari, Monica Brachi, Debarati Das, Wassim El Housseini, Shelley Minteer, Anne Frances Miller

Chemistry Faculty Research & Creative Works

The Flavodoxin Of Rhodopseudomonas Palustris CGA009 (Rp9Fld) Supplies Highly Reducing Equivalents To Crucial Enzymes Such As Hydrogenase, Especially When The Organism Is Iron-Restricted. By Acquiring Those Electrons From Photodriven Electron Flow Via The Bifurcating Electron Transfer Flavoprotein, Rp9Fld Provides Solar Power To Vital Metabolic Processes. To Understand Rp9Fld's Ability To Work With Diverse Partners, We Solved Its Crystal Structure. We Observed The Canonical Flavodoxin (Fld) Fold And Features Common To Other Long-Chain Flds But Not All The Surface Loops Thought To Recognize Partner Proteins. Moreover, Some Of The Loops Display Alternative Structures And Dynamics. To Advance Studies Of Protein–protein Associations …

Comparison Of Emissions Across Tobacco Products: A Slippery Slope In Tobacco Control, Ahmad El-Hellani, Ayomipo Adeniji, Hanno C. Erythropel, Thomas Lamb, Qixin Wang, Vladimir Mikheev, Robert Strongin, Multiple Additional Authors

Chemistry Faculty Publications and Presentations

In this narrative review, we highlight the challenges of comparing emissions from different tobacco products under controlled laboratory settings (using smoking/ vaping machines). We focus on tobacco products that generate inhalable smoke or aerosol, such as cigarettes, cigars, hookah, electronic cigarettes, and heated tobacco products. We discuss challenges associated with sample generation including variability of smoking/vaping machines, lack of standardized adaptors that connect smoking/vaping machines to different tobacco products, puffing protocols that are not representative of actual use, and sample generation session length (minutes or number of puffs) that depends on product characteristics. We also discuss the challenges of physically …

Virginia Academy Of Science At 100: A Presentation Given To The Chemistry Section Of The Virginia Academy Of Science, Tom Devore

Virginia Journal of Science

While I have not been an active member of the Virginia Academy of Sciences (VAS) for all of its 100 years of existence, I have seen many changes in VAS during the more than 30 years that I have been an active member. This paper, delivered at the VAS Annual Meeting at the College of William and Mary on May 25, 2023, recalls some of the outstanding scientists in Virginia that I have had the privilege of knowing and who have led and lived out the goals of VAS. They inspired me to try to live up to the high …

Characterizing And Developing Chemistry Students’ Data Analysis And Interpretation Of Chemical Data, Stephanie A. Berg

Dissertations and Doctoral Documents, University of Nebraska-Lincoln, 2023–

All chemistry students must develop competency in analyzing and making sense of data. However, there are many difficulties that chemistry students may experience while analyzing data. Many students may not use relevant prior knowledge to aid in making sense of data, or they may not form conclusions using all the data provided. Additionally, prior knowledge seems to influence one’s data analysis, but little is known about how students use it to make sense of data. Thus, I interviewed undergraduate students as they analyzed graphical data for a task and characterized how they used their prior knowledge throughout. My findings suggest …

Accurate Characterization Of Binding Kinetics And Allosteric Mechanisms For The Hsp90 Chaperone Inhibitors Using Ai-Augmented Integrative Biophysical Studies, Chao Xu, Xianglei Zhang, Lianghao Zhao, Gennady M. Verkhivker, Fang Bai

Mathematics, Physics, and Computer Science Faculty Articles and Research

The binding kinetics of drugs to their targets are gradually being recognized as a crucial indicator of the efficacy of drugs in vivo, leading to the development of various computational methods for predicting the binding kinetics in recent years. However, compared with the prediction of binding affinity, the underlying structure and dynamic determinants of binding kinetics are more complicated. Efficient and accurate methods for predicting binding kinetics are still lacking. In this study, quantitative structure–kinetics relationship (QSKR) models were developed using 132 inhibitors targeting the ATP binding domain of heat shock protein 90α (HSP90α) to predict the dissociation rate …

A Single Hydrogen Bond That Tunes Flavin Redox Reactivity And Activates It For Modification, Debarati Das, Anne-Frances Miller

Markey Cancer Center Faculty Publications

Electron bifurcation produces high-energy products based on less energetic reagents. This feat enables biological systems to exploit abundant mediocre fuel to drive vital but demanding reactions, including nitrogen fixation and CO₂ capture. Thus, there is great interest in understanding principles that can be portable to man-made devices. Bifurcating electron transfer flavoproteins (Bf ETFs) employ two flavins with contrasting reactivities to acquire pairs of electrons from a modest reductant, NADH. The bifurcating flavin then dispatches the electrons individually to a high and a low reduction midpoint potential (E°) acceptor, the latter of which captures most of the energy. Maximum efficiency …