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Articles 2671 - 2700 of 33133
Full-Text Articles in Chemistry
De Novo Drug Design Using Transformer-Based Machine Translation And Reinforcement Learning Of An Adaptive Monte Carlo Tree Search, Dony Ang, Cyril Rakovski, Hagop S. Atamian
De Novo Drug Design Using Transformer-Based Machine Translation And Reinforcement Learning Of An Adaptive Monte Carlo Tree Search, Dony Ang, Cyril Rakovski, Hagop S. Atamian
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
The discovery of novel therapeutic compounds through de novo drug design represents a critical challenge in the field of pharmaceutical research. Traditional drug discovery approaches are often resource intensive and time consuming, leading researchers to explore innovative methods that harness the power of deep learning and reinforcement learning techniques. Here, we introduce a novel drug design approach called drugAI that leverages the Encoder–Decoder Transformer architecture in tandem with Reinforcement Learning via a Monte Carlo Tree Search (RL-MCTS) to expedite the process of drug discovery while ensuring the production of valid small molecules with drug-like characteristics and strong binding affinities towards …
Analyzing Novel Metal Alloys For Glucose Sensing And Electrocatalysis, Anna Grace Boddy
Analyzing Novel Metal Alloys For Glucose Sensing And Electrocatalysis, Anna Grace Boddy
Theses and Dissertations
In pharmaceutical and medicinal chemistry, metals and metal alloys often receive less attention compared to biological or organic compounds due to many factors including toxicity in the body for drug development or the cost of these metals. However, metals can play an important role in pharmaceuticals, having an impact on original cancer drugs, such as platinum used for head and neck tumors. Electrocatalysis is also another topic that receives less attention over topics such as chromatography in pharmaceuticals due to its potential toxic catalysts and voltages that could be harmful to the body. Electrocatalytic sensors can play an important role …
Toward The Ir Detection Of Carbon Acid: Absorption And Emission Spectrum, Ryan C. Fortenberry, Vincent J. Esposito
Toward The Ir Detection Of Carbon Acid: Absorption And Emission Spectrum, Ryan C. Fortenberry, Vincent J. Esposito
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
With the recent radioastronomical detection of cis-trans-carbonic acid (H2CO3) in a molecular cloud toward the Galactic center, the more stable but currently unobserved cis-cis conformer is shown here to have strong IR features. While the higher-energy cis-trans-carbonic acid was detected at millimeter and centimeter wavelengths, owing to its larger dipole moment, the vibrational structure of cis-cis-carbonic acid is more amenable to its observation at micron wavelengths. Even so, both conformers have relatively large IR intensities, and some of these fall in regions not dominated by polycyclic aromatic hydrocarbons. Water features may inhibit observation …
Auto-Combustion Synthesis Of Lanthanum-Doped Tio2 Nanostructures For Efficient Photocatalytic Degradation Of Crystal Violet Dye, Gharieb Meselhy, Mostafa Yasine Nassar, Ibrahim Mohamed Nassar, Sabry Hamed Seda
Auto-Combustion Synthesis Of Lanthanum-Doped Tio2 Nanostructures For Efficient Photocatalytic Degradation Of Crystal Violet Dye, Gharieb Meselhy, Mostafa Yasine Nassar, Ibrahim Mohamed Nassar, Sabry Hamed Seda
Dentistry
Utilising the solution combustion technique, nanocrystalline photocatalysts that included both pristine TiO2 and doped TiO2 with various La (III) dopant percentages (1, 3, 5, and 7 mol%) were created. Different methods, including thermal analysis, high-resolution transmission electron microscopy (HR-TEM), X-ray diffractometer (XRD), Fourier transform infrared spectroscopy (FT-IR), and field-emission scanning electron microscopy (FE-SEM), were used to investigate the prepared nanostructures. The XRD results indicated the anatase form and the crystalline nature of the products (pristine and doped TiO2) in the size range of a crystallite (5–16.5) nm. The photocatalytic assessment of the prepared nano-photocatalysts was carried out by …
Development Of Stochastic And Time-Dependent Quantum Chemical Methods For Accurate Description Of Light-Matter Interactions With Applications In Photoionization And Inverse Photoemission In Nanomaterials, Nicole Spanedda
Dissertations - ALL
There are three main focuses of this work. First, the theoretical details of the Stratified Stochastic Enumeration of Molecular Orbitals (SSE-MO) method is presented, along with its application for calculating ionization potentials (IPs) of quantum dots. The SSE-MO method can readily be applied for the purpose of efficiently and accurately calculating ionization potentials, by constructing the frequency-dependent self-energy operator and then subsequently, solving the associated Dyson equation. Constructing the frequency-dependent self-energy operator is challenging because the scaling of the computational cost with respect to system size, becomes prohibitive for large systems, such as quantum dots. This is due to the …
Synthetic Studies On Ship Modulators, Hif-2Α Antagonists, And New Rhodium Carboxylate Catalysts, Angela Pacherille
Synthetic Studies On Ship Modulators, Hif-2Α Antagonists, And New Rhodium Carboxylate Catalysts, Angela Pacherille
Dissertations - ALL
The PI3K pathway is a major cell signaling axis in eukaryotic cells. This pathway employs the second messenger, inositol phospholipid PI(3,4,5)P3, which is responsible for activating Akt and other kinases creating a cascade of signals. The enzyme, SH2-containing inositol-5’-phosphatase (SHIP), plays a key role in this pathway by maintaining the delicate balance of PI(3,4,5)P3. Modulation of SHIP activity through the use of small molecule inhibitors may be utilized for the treatment of certain types of cancer, Alzheimer’s disease, and diabetes. A high-throughput screen identified the small molecule SHIP1 inhibitor, NSC23922, a mixture of 3α- and 3β-aminocholestane. These diastereomers were synthesized …
Virgin Coconut Oil (Vco) Supplementation Relieves Symptoms And Inflammation Among Covid-19 Positive Adults: A Single-Blind Randomized Trial, Imelda Angeles-Agdeppa, Jacus S. Nacis, Fabian M. Dayrit, Keith V. Tanda
Virgin Coconut Oil (Vco) Supplementation Relieves Symptoms And Inflammation Among Covid-19 Positive Adults: A Single-Blind Randomized Trial, Imelda Angeles-Agdeppa, Jacus S. Nacis, Fabian M. Dayrit, Keith V. Tanda
Chemistry Faculty Publications
A clinical study conducted in 2020 showed that virgin coconut oil (VCO) has been found effective in the rapid relief of COVID-19 symptoms and normalization of the C-reactive protein (CRP) concentration among probable and suspected cases of COVID-19. This present study aimed to validate those results and to evaluate the effects of VCO among COVID-19 patients through a 28-day randomized, single-blind trial conducted among 76 SARS-CoV-2 RT-PCR (reverse transcription-polymerase chain report)-confirmed adults, with VCO given as a COVID-19 adjunct therapy. The results showed that VCO recipients were free from symptoms and had normal CRP concentrations by day 14. In comparison, …
Surface Modification Of Poly(4,4'-Oxydiphenilene Pyromellitimide) With Low-Pressure Plasma Treatment, Cihan Aktas
Surface Modification Of Poly(4,4'-Oxydiphenilene Pyromellitimide) With Low-Pressure Plasma Treatment, Cihan Aktas
USF Tampa Graduate Theses and Dissertations
This study explores the change of the wetting characteristics of commercially availablepolyimide (PI), Kapton® HN, films a type of poly(4,4′-oxydiphenylene-pyromellitimide), following treatment with low-pressure plasmas of carbon tetrafluoride (CF4), air, hydrogen (H2), carbon-dioxide (CO2) and oxygen (O2) gases as well as the surface texturing via laser-exposure procedure. The water contact angle (CA) and surface free energy (SFE) of untreated PI films were determined as 82.4°±0.8 and 45.0±0.3 mN/m, respectively. After CF4 plasma gas treatment, the CA value of PI films increased to 110.2°±1.0, while it decreased to 9.3°±2.3 after O2 plasma gas treatment. The surface free energy (SFE) of PI …
Quaternary Rare-Earth Oxyselenides Re4ga2se7o2 (Re = Pr, Nd) With Trigonal Bipyramidal Gase5 Units: Evaluation Of Optical, Thermoelectric, And Electrocatalytic Properties, Vidyanshu Mishra, Ibrahim Munkaila Abdullahi, Dundappa Mumbaraddi, Mohammed Jomaa, Louis Guérin, Manashi Nath, Arthur Mar
Quaternary Rare-Earth Oxyselenides Re4ga2se7o2 (Re = Pr, Nd) With Trigonal Bipyramidal Gase5 Units: Evaluation Of Optical, Thermoelectric, And Electrocatalytic Properties, Vidyanshu Mishra, Ibrahim Munkaila Abdullahi, Dundappa Mumbaraddi, Mohammed Jomaa, Louis Guérin, Manashi Nath, Arthur Mar
Chemistry Faculty Research & Creative Works
Phase-pure samples and single crystals of the rare-earth oxyselenides RE4Ga2Se7O2 (RE = Pr, Nd) were prepared by reactions at 950 °C. They adopt a new structure type (orthorhombic, space group Pnma, a = 11.721(2)-11.683(2) Å, b = 3.9882(7)-3.9667(7) Å, c = 29.644(5)-29.581(5) Å, Z = 4) consisting of RESe6 trigonal prisms, GaSe4 tetrahedra, and GaSe5 trigonal bipyramids linked to form corrugated layers between which strips of edge-sharing RE4O tetrahedra are inserted. The bonding character is mostly ionic within RE-O and RE-Se blocks but mostly covalent with Ga-Se blocks, …
Table Of Contents
Journal of the South Carolina Academy of Science
No abstract provided.
Htra1 Prevents And Reverses Α-Synuclein Aggregation, Rendering It Non-Toxic And Seeding Incompetent, Sheng Chen
Htra1 Prevents And Reverses Α-Synuclein Aggregation, Rendering It Non-Toxic And Seeding Incompetent, Sheng Chen
Arts & Sciences Graduate Student Theses and Dissertations
Protein misfolding and accumulation of misfolded species are associated with multiple neurodegenerative diseases, including Parkinson’s disease (PD), amyotrophic lateral sclerosis (ALS), and frontotemporal dementia (FTD). α-Synuclein (α-Syn) misfolding and accumulation into Lewy bodies is closely linked to Parkinson’s disease. In ALS and FTD, TDP-43 and FUS are found to be aggregated in disease pathology. These proteins aggregate and associate with both a toxic gain of function of misfolded form and a loss of function due to misfolding. Therefore, it is critical to understand molecular mechanisms by which cells can prevent protein misfolding and how the cell can reverse the aggregation …
Biochemical And Structural Analysis Of The Bacterial Enzyme Succinyl-Diaminopimelate Desuccinylase (Dape) From Acinetobacter Baumannii, Emma H. Kelley, George Minasov, Katherine Konczak, Ludmilla Shuvalova, Joseph S. Brunzelle, Shantanu Shukla, Megan Beulke, Teerana Thabthimthong, Ken W. Olsen, Nicole L. Inniss, Karla Jf Satchell, Daniel P. Becker Ph.D.
Biochemical And Structural Analysis Of The Bacterial Enzyme Succinyl-Diaminopimelate Desuccinylase (Dape) From Acinetobacter Baumannii, Emma H. Kelley, George Minasov, Katherine Konczak, Ludmilla Shuvalova, Joseph S. Brunzelle, Shantanu Shukla, Megan Beulke, Teerana Thabthimthong, Ken W. Olsen, Nicole L. Inniss, Karla Jf Satchell, Daniel P. Becker Ph.D.
Chemistry: Faculty Publications and Other Works
There is an urgent need for new antibiotics given the rise of antibiotic resistance, and succinyl-diaminopimelate desuccinylase (DapE, E.C. 3.5.1.18) has emerged as a promising bacterial enzyme target. DapE from Haemophilus influenzae (HiDapE) has been studied and inhibitors identified, but it is essential to explore DapE from different species to assess selective versus broad-spectrum therapeutics. We have determined the structure of DapE from the ESKAPE pathogen Acinetobacter baumannii (AbDapE) and studied inhibition by known inhibitors of HiDapE. AbDapE is inhibited by captopril and sulfate comparable to HiDapE, but AbDapE was not significantly …
Cyclobutanone Inhibitors Of Diaminopimelate Desuccinylase (Dape) As Potential New Antibiotics, Thahani Shifna Habeeb Mohammad, Emma H. Kelley, Cory T. Reidl Dr., Katherine Konczak, Megan Beulke, Janielle Javier, Ken W. Olsen, Daniel P. Becker Ph.D.
Cyclobutanone Inhibitors Of Diaminopimelate Desuccinylase (Dape) As Potential New Antibiotics, Thahani Shifna Habeeb Mohammad, Emma H. Kelley, Cory T. Reidl Dr., Katherine Konczak, Megan Beulke, Janielle Javier, Ken W. Olsen, Daniel P. Becker Ph.D.
Chemistry: Faculty Publications and Other Works
Based on our previous success in using cyclobutanone derivatives as enzyme inhibitors, we have designed and prepared a 37-member library of α-aminocyclobutanone amides and sulfonamides, screened for inhibition of the bacterial enzyme diaminopimelate desuccinylase (DapE), which is a promising antibiotic target, and identified several inhibitors with micromolar inhibitory potency. Molecular docking suggests binding of the deprotonated hydrate of the strained cyclobutanone, and thermal shift analysis with the most potent inhibitor (3y, IC50 = 23.1 µM) enabled determination of a Ki value of 10.2 +/− 0.26 µM and observed two separate Tm values for H. influenzae DapE (HiDapE).
Effect Of Passivation And Surface Treatment Of A Laser Powder Bed Fusion Biomedical Titanium Alloy On Corrosion Resistance And Protein Adsorption, Saman Nikpour, Jeffrey Henderson, Sina Matin, Heng-Yong Nie, Jonas Hedberg, Vahid Dehnavi, Yara Hosein, David Holdsworth, Mark Biesinger, Yolanda Hedberg
Effect Of Passivation And Surface Treatment Of A Laser Powder Bed Fusion Biomedical Titanium Alloy On Corrosion Resistance And Protein Adsorption, Saman Nikpour, Jeffrey Henderson, Sina Matin, Heng-Yong Nie, Jonas Hedberg, Vahid Dehnavi, Yara Hosein, David Holdsworth, Mark Biesinger, Yolanda Hedberg
Chemistry Publications
The biomedical titanium alloy Ti6Al4V has excellent corrosion resistance and biocompatibility and is, therefore, widely used in orthopedic and orthodontic implants. Biomedical implants are increasingly fabricated by additive manufacturing, such as laser powder bed fusion (LPBF). These manufacturing protocols often include sandblasting, surface finish, and passivation. This study aims to investigate the effect of different surface finishes and the commonly used ASTM F86-13 nitric acid passivation for LPBF Ti6Al4V on its corrosion resistance, metal release, and surface changes in benign (bovine serum albumin in a pH 7.4 buffer) and harsh (hydrochloric acid at pH 1.5) solutions using various electrochemical and …
Genome-Wide Profiling Of Novel Conserved Zea Mays Micrornas Along With Their Key Biological, Molecular And Cellular Targets And Validation Using An Rt-Pcr Platform, Abdul Baqi, Sami Ullah, Muhammad Ayub, Muhammad Zafar Saleem, Ghulam Mustafa Khan, Asad Ullah
Genome-Wide Profiling Of Novel Conserved Zea Mays Micrornas Along With Their Key Biological, Molecular And Cellular Targets And Validation Using An Rt-Pcr Platform, Abdul Baqi, Sami Ullah, Muhammad Ayub, Muhammad Zafar Saleem, Ghulam Mustafa Khan, Asad Ullah
Karbala International Journal of Modern Science
MicroRNAs (miRNAs), which are typically non-coding RNAs that start off as endogenous molecules and regulate post-transcriptional levels of gene expression by mRNA degradation or translational repression. They are 18–26 nucleotides long, evolutionarily conserved and essential for predicting novel miRNAs in a variety of plants. Maize (Zea mays) is a significant food and forage crop in the globe today. In the present study, many maize miRNAs have been found to be associated with both plant development and responses to stress. In this study, 66 unique conserved maize miRNAs from 65 different miRNA families were predicted using several genomics-based methods …
The Role Of Cu (0-0.03) And Zn (0.02) Substitution On The Structural, Optical And Magnetic Properties Of Mgo Nanoparticles, S. Naseem Shah, Atif Dawar, Yasmeen Bibi, Abid Ali, M. Asif Siddiqui
The Role Of Cu (0-0.03) And Zn (0.02) Substitution On The Structural, Optical And Magnetic Properties Of Mgo Nanoparticles, S. Naseem Shah, Atif Dawar, Yasmeen Bibi, Abid Ali, M. Asif Siddiqui
Karbala International Journal of Modern Science
The co-precipitation method was employed to prepared Cu (0-0.03) and Zn (0.02) dual doped MgO nanoparticles. The secondary phases of CuO and Cu2O were observed along with the cubical phase of MgO. The doping induced effect was noticed for the crystallite size variations (14.39-19.89 nm). The morphological transformation from spherical to rice-like shape were observed. The estimated values of optical bandgap (4.66-4.45 eV) were well correlated with the crystallite size and dopant concentrations. The ferromagnetic ordering was observed at room temperature and the enchantment in the coercivity (142.27 Oe) with Zn (0.02) doping was noticed. Such type of …
Synthesis And Characterization Of Bio Based Amphiphilic Molecules, Vandana Singh
Synthesis And Characterization Of Bio Based Amphiphilic Molecules, Vandana Singh
Theses and Dissertations
Among various molecular self-assemblies, low molecular weight gelators (LMWGs), that can form gels in organic solvents/water/oils, have gained much research attention due to their huge potential applications. Generally, gels are soft nanomaterials formed by the self-assembly of amphiphilic molecules into a three-dimensional fibrous network entrapping the solvent.
As these gels are formed by self-assembly via non-covalent interactions they are reversible and differ from macromolecular gels. To synthesize LMWGs, biomolecules such as fats, oils, fatty acids, lignocelluloses, sugars, amino acids, and peptides are commonly used as their inherent property favors self-assembly. In the current scenario, interest in synthesizing bio-based gelators has …
Hyperstructures In Chemical Hyperstructures Of Redox Reactions With Three And Four Oxidation States, Fakhry Asad Agusfrianto, Sonea Andromeda, Mariam Hariri
Hyperstructures In Chemical Hyperstructures Of Redox Reactions With Three And Four Oxidation States, Fakhry Asad Agusfrianto, Sonea Andromeda, Mariam Hariri
All Works
Hyperstructures find numerous applications across various disciplines. One notable application is in chemistry, particularly in the context of chemical reactions. In 2014, Davvaz introduced the concept of bi-hyperstructures, but their application specifically in chemical reactions, has yet to be thoroughly explored in previous studies. Thus, the primary aim of this paper is to examine and analyze the different types of bi-hyperstructures present within chemical hyperstructures. The scope of this study focuses on two types of chemical hyperstructures: redox reactions and reactions in electrochemical cells. Within these chemical hyperstructures, we investigate the possibility of bi-hyperstructures among bi-semihypergroups, bi-hypergroups, bi-H_v-semigroups, and bi-H_v-groups. …
Effect Of Zwitterionic Additives On Solvation And Transport Of Sodium And Potassium Cations In (Ethylene Oxide)10: A Molecular Dynamics Simulation Study, Manh Tien Nguyen, Yuhua Duan, Qing Shao
Effect Of Zwitterionic Additives On Solvation And Transport Of Sodium And Potassium Cations In (Ethylene Oxide)10: A Molecular Dynamics Simulation Study, Manh Tien Nguyen, Yuhua Duan, Qing Shao
Markey Cancer Center Faculty Publications
Sodium- (Na+) and potassium- (K+) ion batteries are cost-effective alternatives to lithium- ion (Li+) batteries due to the abundant sodium and potassium resources. Solid polymer electrolytes (SPEs) are essential for safer and more efficient Na+ and K+ batteries because they often exhibit low ionic conductivity at room temperature. While zwitterionic (ZW) materials enhance Li+ battery conductivity, their potential for Na+ and K+ transport in batteries remains unexplored. In this study, we investigated the effect of three ZW molecules (ChoPO4, i.e., 2-methacryloyloxyethyl phosphoryl- choline, ImSO3, i.e., sulfobetaine ethylimidazole, and ImCO2, i.e., carboxybetaine ethylimidazole) on the dissociation of Na+ and K+ coordination …
Predicting The Reactions Of Cs2, Ocs, And Co2 With Group Iv And Group Vi Transition Metal Oxides, Marissa Shea Blair, Zachary Ryan Lee Phd, David A. Dixon Phd
Predicting The Reactions Of Cs2, Ocs, And Co2 With Group Iv And Group Vi Transition Metal Oxides, Marissa Shea Blair, Zachary Ryan Lee Phd, David A. Dixon Phd
Posters-at-the-Capitol
Building on a recent serious of high level electronic structure studies of Lewis acid gas reactions with metal oxide sorbents, DFT (B3LYP and ωB97X-D) and CCSD(T) methods are being used to predict the Lewis acid-base addition (physisorption) and formation of metal oxide carbonate/thiocarbonate formation (chemisorption) reactions of CS2, OCS, and CO2 of CS2, OCS, and CO2 with Group IV (MO2)n and Group VI (MO3)n (n = 1 - 3) nanoclusters. For the Group IV oxides, chemisorption to form terminal carbonates and thiocarbonates is predicted to be the most favored, with thiocarbonate ligand binding energies slightly more exothermic than their carbonate …
Seeing Eye To Eye? Comparing Faculty And Student Perceptions Of Biomolecular Visualization Assessments, Josh T. Beckham, Daniel R. Dries, Bonnie L. Hall, Rarchel M. Mitton-Fry, Shelly Engelman, Charmita Burch, Roderico Acevedo, Pamela S. Mertz, Didem Vardar-Ulu, Swati Agrawal, Kristin M. Fox, Shane Austin, Margaret A. Franzen, Henry V. Jakubowski, Walter R. P. Novak, Rebecca Roberts, Alberto I. Roca, Kristen Procko
Seeing Eye To Eye? Comparing Faculty And Student Perceptions Of Biomolecular Visualization Assessments, Josh T. Beckham, Daniel R. Dries, Bonnie L. Hall, Rarchel M. Mitton-Fry, Shelly Engelman, Charmita Burch, Roderico Acevedo, Pamela S. Mertz, Didem Vardar-Ulu, Swati Agrawal, Kristin M. Fox, Shane Austin, Margaret A. Franzen, Henry V. Jakubowski, Walter R. P. Novak, Rebecca Roberts, Alberto I. Roca, Kristen Procko
Chemistry Faculty Publications
While visual literacy has been identified as a foundational skill in life science education, there are many challenges in teaching and assessing biomolecular visualization skills. Among these are the lack of consensus about what constitutes competence and limited understanding of student and instructor perceptions of visual literacy tasks. In this study, we administered a set of biomolecular visualization assessments, developed as part of the BioMolViz project, to both students and instructors at multiple institutions and compared their perceptions of task difficulty. We then analyzed our findings using a mixed-methods approach. Quantitative analysis was used to answer the following research questions: …
Treatment Of Oil Refinery Wastewater Polluted By Heavy Metal Ions Via Adsorption Technique Using Non-Valuable Media: Cadmium Ions And Buckthorn Leaves As A Study Case, Salem Jawad Alhamd, Mohammed Nsaif Abbas, Mehrdad Manteghian, Thekra Atta Ibrahim, Karar Dawood Salman Jarmondi
Treatment Of Oil Refinery Wastewater Polluted By Heavy Metal Ions Via Adsorption Technique Using Non-Valuable Media: Cadmium Ions And Buckthorn Leaves As A Study Case, Salem Jawad Alhamd, Mohammed Nsaif Abbas, Mehrdad Manteghian, Thekra Atta Ibrahim, Karar Dawood Salman Jarmondi
Karbala International Journal of Modern Science
This study focuses on the removal of cadmium ions generated by oil refinery wastewater, employing an agricultural by-product. Buckthorn leaves, sourced from Baghdad and Diyala provinces, underwent preparation, including washing, drying, crushing, and sieving before being utilized in experiments. Batch experiments were conducted using simulated solutions to assess the impact of six key adsorption design parameters: pH, cadmium concentration, agitation speed, contact time, adsorbent dosage, and temperature. The highest adsorption efficiency, reaching 94.4367%, was directly correlated with contact time, adsorbent dosage, pH value, and agitation speed, and inversely related to other variables. Morphological studies on the treated adsorbent, indicated structural …
Rotational Spectrum And Ring Structures Of Silacyclohex-2-Ene And 1,1-Difluorosilacyclohex-2-Ene, Nicole T. Moon, Amanda J. Duerden, Thomas M.C. Mcfadden, Nathan A. Seifert, Gamil A. Guirgis, Garry S. Grubbs
Rotational Spectrum And Ring Structures Of Silacyclohex-2-Ene And 1,1-Difluorosilacyclohex-2-Ene, Nicole T. Moon, Amanda J. Duerden, Thomas M.C. Mcfadden, Nathan A. Seifert, Gamil A. Guirgis, Garry S. Grubbs
Chemistry Faculty Research & Creative Works
Silacyclohex-2-ene and 1,1-difluorosilacyclohex-2-ene have been synthesized, and the chirped-pulse, Fourier-transform microwave spectra of each have been observed and analyzed from 4.9 to 23.1 GHz. Quantum chemical calculations have been performed at the B3LYP-D3BJ/Def2TZVP level of theory and predict μa to be the largest dipole moment component with a significantly larger value in this component for 1,1-difluorosilacyclohex-2-ene. In accordance with this prediction, the spectra were predominantly a-type with the observation of a few b- and c-type transitions. The signal-to-noise ratio was adequate in both spectra to observe 29Si, 30Si, and all singly substituted 13C isotopologues in natural …
Group 14 Metallocene Catalysts For Carbonyl Hydroboration And Cyanosilylation, Haley J. Robertson, Mallory N. Fujiwara, Allegra L. Liberman-Martin
Group 14 Metallocene Catalysts For Carbonyl Hydroboration And Cyanosilylation, Haley J. Robertson, Mallory N. Fujiwara, Allegra L. Liberman-Martin
Biology, Chemistry, and Environmental Sciences Faculty Articles and Research
A series of six Group 14 metallocene compounds (M = Ge, Sn, Pb) were studied as catalysts for carbonyl hydroboration and cyanosilylation reactions at room temperature. Both bis(pentamethylcyclopentadienyl) and tetramethyldisiloxa[3]metallocenophane compounds were compared. The tin and lead metallocenophanes exhibited the highest reactivity in hydroboration and cyanosilylation reactions. Hammett analysis of aldehyde hydroboration provided a ρ value of 0.73, suggesting a buildup of negative charge during the turnover-limiting step, consistent with the transition state for hydride transfer to the carbonyl center. NMR studies of Lewis acidity indicate that the Ge, Sn, and Pb tetramethyldisiloxa[3]metallocenophane compounds are weak Lewis acids.
Enrichment Of Polycyclic Aromatic Hydrocarbon Metabolizing Microorganisms On The Oral Mucosa Of Tobacco Users, James V. Defrancesco, Lin Tao, M Paul Chiarelli, Sylvia Pavlova, Antonia Kolokythas, Joel Schwartz, Benjamin Salameh, Stefan J. Green, Guy Adami
Enrichment Of Polycyclic Aromatic Hydrocarbon Metabolizing Microorganisms On The Oral Mucosa Of Tobacco Users, James V. Defrancesco, Lin Tao, M Paul Chiarelli, Sylvia Pavlova, Antonia Kolokythas, Joel Schwartz, Benjamin Salameh, Stefan J. Green, Guy Adami
Chemistry: Faculty Publications and Other Works
Certain soil microbes resist and metabolize polycyclic aromatic hydrocarbons (PAHs). The same is true for a subset of skin microbes. In the human mouth, oral microbes have the potential to oxidize tobacco PAHs, thereby increasing these chemicals' ability to cause cancer of adjacent epithelium. We hypothesized that we could identify, in smokers, the oral mucosal microbes that can metabolize PAH. We isolated bacteria and fungi that survived long-term in minimal media with PAHs as the sole carbon source, under aerobic conditions, from the oral mucosa in 17 of 26 smokers and two of 14 nonsmokers. Of bacteria genera that survived …
On Water Arrangements In Right- And Left-Handed Dna Structures, Liliya A. Yatsunyk, S. Neidle
On Water Arrangements In Right- And Left-Handed Dna Structures, Liliya A. Yatsunyk, S. Neidle
Chemistry & Biochemistry Faculty Works
DNA requires hydration to maintain its structural integrity. Crystallographic analyses have enabled patterns of water arrangements to be visualized. We survey these water motifs in this review, focusing on left- and right-handed duplex and quadruplex DNAs, together with the i-motif. Common patterns of linear spines of water organization in grooves have been identified and are widely prevalent in right-handed duplexes and quadruplexes. By contrast, a left-handed quadruplex has a distinctive wheel of hydration populating the almost completely circular single groove in this structure.
Attochemistry Regulation Of Charge Migration, Aderonke Folorunso
Attochemistry Regulation Of Charge Migration, Aderonke Folorunso
LSU Doctoral Dissertations
Charge migration (CM) is a coherent attosecond process that involves the movement of localized holes across a molecule. This phenomenon is potentially useful to understand the fundamental principles of photochemistry, such as light harvesting. The first part of this dissertation discusses the molecular modes of attosecond charge migration. In this work, we used first-principles calculations to investigate the modes of charge migration (CM) in halogenated hydrocarbon chains at attosecond timescales. We have simulated the creation of a localized hole on the halogen atom using constrained density functional theory (DFT) and then tracked its subsequent dynamics with time-dependent DFT (TDDFT). Our …
Innovative Cyanine-Based Fluorescent Dye For Targeted Mitochondrial Imaging And Its Utility In Whole-Brain Visualization, Xin Yan, Xinqian Chen, Zhiying Shan, Lanrong Bi
Innovative Cyanine-Based Fluorescent Dye For Targeted Mitochondrial Imaging And Its Utility In Whole-Brain Visualization, Xin Yan, Xinqian Chen, Zhiying Shan, Lanrong Bi
Michigan Tech Publications
Conducting in vivo brain imaging can be a challenging task due to the complexity of brain tissue and the strict requirements for safe and effective imaging agents. However, a new fluorescent dye called Cy5-PEG2 has been developed that selectively accumulates in mitochondria, enabling the visualization of these essential organelles in various cell lines. This dye is versatile and can be used for the real-time monitoring of mitochondrial dynamics in living cells. Moreover, it can cross the blood-brain barrier, making it a promising tool for noninvasive in vivo brain imaging. Based on the assessment of glial cell responses in the hippocampus …
Enzymatic Degradation Of Plastic Waste: A Review Of Microbial Strategies And Future Perspectives, David Gonçalves
Enzymatic Degradation Of Plastic Waste: A Review Of Microbial Strategies And Future Perspectives, David Gonçalves
Seton Hall Biochemistry II Annals of Student Reviews
It is said that humans generate 2.01 billion tons of municipal waste every year and this number is projected to explode to a massive 3.40 billion tons annually by the year 2050 (Ellis, 2018). This increase in waste production perfectly underscores a growing reliance on materials that persist in ecosystems long-term. This contamination, generated from large-scale industrial practices to doing your laundry at home, is best exemplified by the proliferation of microplastics throughout the environment.
What are microplastics? The first documented use of the term microplastics can be traced to a 1990 publication in the South African Journal of Science …
Physical, Chemical, And Biological Methods Of Large-Scale Water Decontamination, Belmin Kolenovic
Physical, Chemical, And Biological Methods Of Large-Scale Water Decontamination, Belmin Kolenovic
Seton Hall Biochemistry II Annals of Student Reviews
Considering water is the solvent of life, there is a lack of attention to what is added to it and how it impacts not only the environment but also society at large. In recent years, public scrutiny of the actions of individuals and industries concerning their negative actions on the environment has increased. General trends have seen a shift toward reusability and the reduction of pollutants. Examples include the use of reusable water bottles and the shift to biodegradable straws and paper cups. A plastic bottle casually floating atop a river is easily noticeable as a form of pollution but …