10368 research outputs found
Sort by
The Relationship Between Modifications Made to Captisol and the Binding Energies and Solubility of an Inclusion Complex with Resveratrol
No full textMany of the top orally administrative drugs are practically insoluble. About 40% of approved and 90% of unapproved drugs are poorly water-soluble. In addition, 39.7% of the top 200 orally administered drugs are practically insoluble (Xie et al., 2024; Rodriguez-Aller et al., 2015). Resveratrol, a poorly soluble antioxidant, inhibits medical issues including MCF-7 breast cancer, Alzheimer\u27s, and Parkinson\u27s disease (Kursvietiene, 2023). The purpose of this experiment was to investigate the relationship between the solvation of the inclusion complex between altered forms of Captisol and resveratrol through the measurement of binding affinity and solvation free energy. The objective of the study was to develop a Captisol derivative capable of producing a higher solvation free energy with resveratrol through molecular dynamics simulations. Computations and editing software revolved around the usage of PyMOL, Vina, and ORCA. Inclusion complex derivatives were made through carbon and chlorine alterations and showed near-zero free energy of solvation and higher affinity and stability than the original complex. It was concluded that the modifications made to the binding sites of Captisol did not adhere to the properties of resveratrol such that solvation free energy would increase
Exploring the Effectiveness of a Nickel-Chromium (NiCr) Alloy Shielded Metal Arc Welding Electrode on Welding Metal ~1/8 or Thinner
No full textWith the increasing number of applications that require welding, ease of access to welding tools has become very important. The most accessible and cost-effective form of welding is Shielded Metal Arc Welding (SMAW) which uses a consumable metal electrode to conduct electricity to the workpiece by completing a circuit. SMAW has many advantages, however, its main disadvantage is welding metals ≤ ⅛”, which is required in many areas such as automotive repair/construction. SMAW struggles with this because it conducts an excess of heat and electricity to the workpiece, causing overpenetration. It was hypothesized that nickel-chromium alloy (NiCr) would make an effective electrode for welding metal ≤ ⅛”, as the higher electrical resistivity of NiCr would conduct less electricity to the workpiece, theoretically reducing the possibility of overpenetration and creating a higher quality weld. NiCr is an alloy most commonly composed of 80% nickel and 20% chromium which has a very high corrosion resistance and electrical resistivity, meaning that it has the capacity to conduct less electricity, therefore preventing overpenetration. The purpose of this paper was to create a NiCr welding electrode with a spreadable flux paste for usage in welding metals ≤ ⅛”. The final design failed to create a stable arc when welding two 2” x 2” segments together because of low amperage or the electrical resistivity of NiCr being too high. This suggests that NiCr 8020 does not have a practical application for welding ferrous metals ≤ ⅛” at less than 80 amperes
Utilizing the CARRGO Model to Compare the Efficacy of HER2- and EGFR- Targeting CAR-NK Cells on Glioblastoma
No full textGlioblastoma is the most common tumor in the central nervous system, and diagnosed patients have a life expectancy of just 15 months. Due to the lack of effective treatments, new therapies, such as chimeric antigen receptor modified natural killer cells (CAR-NKs), are being investigated. These cells are designed to attack cells with a specific antigen target, helping increase treatment specificity. Mathematical models can be used to evaluate the effectiveness of certain treatments and inform the best administration methods for them. Due to the novelty of CAR-NKs, few models accurately describe their actions. The CARRGO model is a mathematical model used to describe the kinetics of CAR-T cells on glioblastoma. Thus, the purpose of this experiment was to evaluate the use of CARRGO as a model for CAR-NKs and compare the effectiveness of HER2 and EGFR targeting CAR-NKs on glioblastoma. It was hypothesized that CARRGO would show that the highest dose of HER2 targeting CAR-NKs would have the greatest impact on the growth of the tumor because of the lowered rate of exhaustion as a result of the higher dose and the higher specific lysis of the CAR-NK cells observed in preclinical studies. Data was collected from preclinical studies and entered into the model. The model showed that HER2 targeting CAR-NKs at the highest dose were the most effective at decreasing tumor load, but the model was insensitive to certain parameter adjustments and had unrealistic data that indicated the need for more accurate models
Exploring the Potential of Electric Guitar Vibrations to Generate Energy with PVDF Piezoelectric Panels
No full textThe increasing popularity and demand for sustainable energy opened new routes for exploring different methods of generating energy. This study assessed the utilisation of vibrating piezoelectric PVDF (Polyvinylidene Fluoride) panels on electric guitars for harvesting electrical energy. This study also investigated how different guitar chords affected the electricity output from the PVDF panels, where each chord produced a different frequency and amplitude of vibrations. The created system was made up of PVDF panels taped on an electric guitar to harness the vibrations by plucking at the strings. The energy was found in volts, amperes, and power. Out of the chords that were tested (G, D, A, F, and all strings), the G-chord had the highest electrical output and was statistically significant compared to the rest of the variables. Thus, it was possible to harvest vibrations when playing the guitar. Though the electrical output was low when compared with other sources, the findings pointed towards future applications of using stringed musical instruments as alternative energy sources. Future research might have included using more PVDF panels or using different stringed instruments
The Influence of Carbon Fiber Technology and Various Foot Strike Patterns on Biomechanical Efficiency and Performance in Professional Runners
No full textWith running\u27s deep history and widespread popularity, runners are continuously seeking methods to improve their performance and efficiency. One solution is the use of carbon fiber insoles, which have gained popularity among athletes for their ability to enhance running performance. The purpose of this research was to determine the influence of carbon fiber technology and various foot strike patterns on biomechanical efficiency and performance in professional runners. It was hypothesized that a shoe containing a carbon fiber plate would provide a higher energy return compared to a shoe with a carbon fiber insole, as carbon fiber plates are specifically designed to optimize performance, while CFIs primarily focus on providing additional support and cushioning. For the first part of testing, the participant was asked to complete nine sections of 55 trials, running on a force plate to evaluate the effects of different footwear on running mechanics. In the motion capture section of the testing, the participant ran while five footstrikes were recorded in each section, continuing until a total of 495 trials were successfully captured. Data were extracted to calculate energy return and analyzed using a one-way ANOVA with a 95% confidence interval. The mean energy return was statistically significant, as the F-value of 42.1083 exceeded the critical value of 2.05. This indicates that there is sufficient evidence to reject the null hypothesis, suggesting that the mean energy return for a forefoot strike with a CFI differs from that of a midfoot strike with a CFI
Reliable structures and electronic energies of small water clusters using density functional and local correlation coupled cluster model chemistries
No full textIn this paper we have assessed the ability of the domain-based local pair natural orbital (DLPNO)-CCSD(T) method to match the explicitly correlated CCSD(T) relative energies of (H2O)n=3−7 isomers along with the impact of the level of theory utilized to optimize the water cluster geometries. The benchmark structures were optimized using a 2-body:Many-body procedure in which all of the 1- and 2-body contributions are computed using CCSD(T) while all of the higher-order many-body interactions are computed using MP2 (denoted CCSD(T):MP2). Benchmark relative energies were computed for these CCSD-(T):MP2 optimized geometries with explicitly correlated CCSD-(T)-F12b single point energies (SPEs) using the cc-pVQZ-F12 and cc-pV5Z-F12 basis sets augmented with diffuse functions on the O atoms. The benchmark structures and energies were used to gauge the performance of less demanding computational protocols. For example, DLPNO−CCSD(T) computations on the 31 benchmark structures with the analogous family of correlation consistent basis sets (cc-pVNZ for H and aug-cc-pVNZ for O, or simply haNZ where N = D-6) were used to estimate relative energies at the complete basis set (CBS) limit via three-point extrapolations. When compared to the CCSD(T)-F12 benchmark data, the mean absolute differences (MADs) were ≤ 0.13 kcal/mol when triple-ζ and larger basis sets were employed. Using these DLPNO−CCSD(T) results, we demonstrate that 2 less-demanding geometry optimization procedures, specifically the ωB97X-D density functional theory (DFT) method paired with the 6−31++G(d,p) basis set and the density-fitted MP2 method paired with the haTZ basis set, give structures that yield nearly identical relative energies (MADs of only 0.07 and 0.02 kcal/mol, respectively, when comparing DLPNO−CCSD(T)/ha6Z data). In addition, we show how the presence or absence of diffuse functions in the basis sets used for DLPNO−CCSD(T) SPEs impact the quality of the relative energies. The protocol that combines ωB97X-D/6−31++G(d,p) optimized structures with DLPNO−CCSD(T) SPEs using triple-ζ or higher Dunning basis sets that include augmentation with diffuse functions on the oxygen atoms provides a fast and accurate method for determining the relative electronic energies of (H2O)n=3−7 water cluster isomers
Research at Predominately Undergraduate Institutions Published Recently in \u3cem\u3eThe Journal of Physical Chemistry A, B,\u3c/em\u3e and \u3cem\u3eC\u3c/em\u3e
No full textEditorial describing the role that predominately undergraduate institutions play in the United States scientific infrastructure
From the Vault: What\u27s Old is New Again
No full textFurman holds special medieval manuscript collections
