“…For in vitro urea measurement, the sensor tip can distinguish 1, 3, and 5 mM urea solution, which is a crucial range in saliva urea concentration. …”
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“…In this study, we performed docking of these 15 approved drugs against the recently solved X-ray crystallography structure of SARS-CoV2 M(pro) in the monomeric and dimeric states; the latter is the functional state that was determined in a biological context, and these were submitted to molecular dynamics (MD) simulations coupled with the molecular mechanics generalized Born surface area (MM/GBSA) approach to obtain insight into the inhibitory activity of these compounds. …”
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“…METHODS AND RESULTS: Two hundred two consecutive patients (mean age: 69 ± 11 years, female: 42%) with mean pulmonary artery pressure ≥ 20 mmHg and wedge pressure > 15 mmHg were recruited. …”
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“…BACKGROUND: Studies have reported racial disparities in access to and use of multiple myeloma (MM) treatments between African American (AA) and White patients. …”
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“…The top three diastereomers along with apo form of protein were then considered via molecular dynamics simulation and MM-GBSA method. During the simulation, the structural consideration of four proteins considered was carried out using RMSD, RMSF, Rg and hydrogen bond analysis tools. …”
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“…To reduce the thermal stress during the sublimation growth of 45 mm AlN single crystal, a tungsten sink was put on the top of the crucible lid. …”
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“…For these reasons, we caution against using volumetric measurements of hippocampal subfields obtained from 1 × 1 × 1 mm(3) images.…”
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“…These results are confirmed by QM/MM simulations that unveil the complete hydrolysis mechanism and identify two possible reaction pathways, involving different transition state conformations for the cleavage of xylooligosaccharides. …”
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“…OBJECTIVE: The Solitaire Platinum 4×40 mm stent retriever contains radiopaque markers with a long length. …”
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“…Control group mice (n = 10) recovered at 754 mmHg (control) for 14 days. Treatment group mice (n = 15) were placed in a low‐altitude simulation chamber (at 714 mmHg) to recover from surgery for 3‐hours daily for 14 days. …”
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“…An appropriate diagnosis is required to avoid unnecessary surgery for gallbladder cholesterol polyps (GChPs) and to appropriately treat pedunculated gallbladder carcinomas (GCs). Generally, polyps >10 mm are regarded as surgical candidates. We retrospectively evaluated plain and contrast-enhanced (CE) computed tomography (CT) findings and histopathological features of 11 early GCs and 10 GChPs sized 10–30 mm to differentiate between GC and GChP >10 mm and determine their histopathological background. …”
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“…In this work, we employed combined quantum mechanical and molecular mechanical (QM/MM) calculations and molecular dynamics simulations to study the catalytic reaction of wild-type myrosinase and its E464A, Q187A, and Q187E mutants. …”
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“…The free energy profiles are calculated by means of a combined quantum mechanical and molecular mechanical (QM/MM) method coupled with the adaptive biasing force (ABF) method. …”
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“…However, given the size of the anastomosis created with a 15-mm LAMS, long-term luminal patency and clinical outcomes may be suboptimal. …”
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“…This work is focused on exploring its proteolysis reaction by means of QM/MM methods. The resulting free energy landscape of the process provides valuable information on the species appearing along the reaction path and suggests that the mechanism of action of this enzyme, taking place in four steps, slightly differs from that of other cysteine proteases. …”
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“…Herein, we report a patient with MM2-cortical-type sporadic CJD (MM2C-type sCJD) with long-term preservation of pharyngeal swallowing function using videofluoroscopic (VF) examination of swallowing. …”
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“…In this work, the catalytic mechanism of M(pro) was studied using the full model of the enzyme and a computational QM/MM methodology with a 69/72-atoms QM region treated at DLPNO-CCSD(T)/CBS//B3LYP/6-31G(d,p):AMBER level and including the catalytic important oxyanion-hole residues. …”
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