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        Quantum Mechanical Simulation for the Analysis, Optimization and Accelerated Development of Precursors and Processes for Atomic Layer Deposition (ALD)

        Mustard, Thomas Jeffrey Lomax,Kwak, Hyunwook Shaun,Goldberg, Alexander,Gavartin, Jacob,Morisato, Tsuguo,Yoshidome, Daisuke,Halls, Mathew David The Korean Ceramic Society 2016 한국세라믹학회지 Vol.53 No.3

        Continued miniaturization and increasingly exact requirements for thin film deposition in the semiconductor industry is driving the search for new effective, efficient, selective precursors and processes. The requirements of defect-free, conformal films, and precise thickness control have focused attention on atomic layer deposition (ALD). ALD precursors so far have been developed through a trial-and-error experimental approach, leveraging the expertise and tribal knowledge of individual research groups. Precursors can show significant variation in performance, depending on specific choice of co-reactant, deposition stage, and processing conditions. The chemical design space for reactive thin film precursors is enormous and there is urgent need for the development of computational approaches to help identify new ligand-metal architectures and functional co-reactants that deliver the required surface activity for next-generation thin-film deposition processes. In this paper we discuss quantum mechanical simulation (e.g. density functional theory, DFT) applied to ALD precursor reactivity and state-of-the-art automated screening approaches to assist experimental efforts leading toward optimized precursors for next-generation ALD processes.

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        Serum albumin is the strongest predictor of anti-tumor necrosis factor nonresponse in inflammatory bowel disease in resource-constrained regions lacking therapeutic drug monitoring

        Peeyush Kumar,Sudheer K. Vuyyuru,Prasenjit Das,Bhaskar Kante,Mukesh Kumar Ranjan,David Mathew Thomas,Sandeep Mundhra,Pabitra Sahu,Pratap Mouli Venigalla,Saransh Jain,Sandeep Goyal,Rithvik Golla,Shubi 대한장연구학회 2023 Intestinal Research Vol.21 No.4

        Background/Aims: Evidence on predictors of primary nonresponse (PNR), and secondary loss of response (SLR) to anti-tumor necrosis factor (anti-TNF) agents in inflammatory bowel disease is scarce from Asia. We evaluated clinical/biochemical/molecular markers of PNR/SLR in ulcerative colitis (UC) and Crohn’s disease (CD).Methods: Inflammatory bowel disease patients treated with anti-TNF agents (January 2005–October 2020) were ambispectively included. Data concerning clinical and biochemical predictors was retrieved from a prospectively maintained database. Immunohistochemistry for expression of oncostatin M (OSM), OSM receptor (OSM-R), and interleukin-7 receptor (IL-7R) were done on pre anti-TNF initiation mucosal biopsies.Results: One-hundred eighty-six patients (118 CD, 68 UC: mean age, 34.1±13.7 years; median disease duration at anti-TNF initiation, 60 months; interquartile range, 28–100.5 months) were included. PNR was seen in 17% and 26.5% and SLR in 47% and 28% CD and UC patients, respectively. In CD, predictors of PNR were low albumin (<i>P</i><0.001), postoperative recurrence (<i>P</i>=0.001) and high IL-7R expression (<i>P</i><0.027) on univariate; and low albumin alone (hazard ratio [HR], 0.09; 95% confidence interval [CI], 0.03–0.28; <i>P</i><0.001) on multivariate analysis respectively. Low albumin (HR, 0.31; 95% CI, 0.15–0.62; <i>P</i>=0.001) also predicted SLR. In UC, predictors of PNR were low albumin (<i>P</i><0.001), and high C-reactive protein (<i>P</i><0.001), OSM (<i>P</i><0.04) and OSM-R (P=0.07) stromal expression on univariate; and low albumin alone (HR, 0.11; 95% CI, 0.03–0.39; <i>P</i>=0.001) on multivariate analysis respectively. Conclusions: Low serum albumin at baseline significantly predicted PNR in UC and PNR/SLR in CD patients. Mucosal markers of PNR were high stromal OSM/OSM-R in UC and high IL-7R in CD patients.

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