Methods of multiblock bilinear factorizations have increased in popularity in chemistry and biology as recent increases in the availability of information-rich spectroscopic platforms has made collecting multiple spectroscopic observations per sample a practicable possibility. Of the existing multiblock methods, consensus PCA (CPCA-W) and multiblock PLS (MB-PLS) have been shown to bear desirabl...

We have performed a series of 10 ns Molecular Dynamics simulations of the sodium octanoate micelle in aqueous solution in the constant NpT ensemble, at p = 1 bar and T = 300 K. Two molecular topologies were studied, one with all internal degrees of freedom and the other constraining bond stretching and angle bending degrees of freedom. Two Lennard-Jones parameters for sodium ions, namely the OP...

The plasma membrane Ca2+ ATPase (PMCA) is an essential regulator of free intracellular calcium. Recent studies have reported aberrant expression of the PMCA1 gene, a member of the PMCA family, in several cancer cell types. To elucidate the contribution of PMCA1 to oral carcinogenesis, we analyzed genetic and epigenetic changes and mRNA and protein expression in primary oral squamous cell carcin...

Phototherapy has been widely used in treating neonatal jaundice, but detailed metabonomic profiles of neonatal jaundice patients and response to phototherapy have not been characterized. Our aim was to depict the serum metabolic characteristics of neonatal jaundice patients relative to controls and changes in response to phototherapy. A (1) H nuclear magnetic resonance (NMR)-based metabonomic a...

Malignant melanoma is one of the most common and aggressive tumors in the oral cavity of dog. The tumor has a poor prognosis, and methods for diagnosis and prediction of prognosis after treatment are required. Here, we examined metabolite profiling using gas chromatography-mass spectrometry (GC-MS) for development of a discriminant model for evaluation of prognosis. Metabolite profiles were eva...

The aim of this work is to investigate the effects of different force fields and temperatures on the structural character of Aβ (12-28) peptide in aqueous solution. Moreover, the structural character of Aβ (12-28) peptide is compared with other amyloid peptides (such as H1 and α-syn12 peptide). The two independent temperature replica exchange molecular dynamics (T-REMD) simulations were complet...

1H NMR-based metabolic profiling combined with multivariate data analysis was used to explore the metabolic phenotype of functional dyspepsia (FD) in stressed rats and evaluate the intervention effects of the Chinese medicine Weikangning (WKN). After a 7-day period of model establishment, a 14-day drug administration schedule was conducted in a WKN-treated group of rats, with the model and norm...

Neste trabalho apresentamos a implantação e otimização de um novo método mais limpo baseado em Espectroscopia no Infravermelho com Transformada Fourier (FTIR) quimiometria para quantificação fibras biscoitos salgados tipo cracker. Para tanto, 60 amostras cracker oriundos do comércio local Santa Cruz Sul (RS, Brasil) foram trituradas submetidas à análise por digestão ácida alcalina segundo o ref...

ω-languages are becoming more and more relevant nowadays when most applications are “ever-running”. Recent literature, mainly under the motivation of widening the application of model checking techniques, extended the analysis of these languages from the simple regular ones to various classes of languages with “visible syntax structure”, such as visibly pushdown languages (VPLs). Operator prece...

Aquaporins are integral membrane proteins from a larger family of major intrinsic proteins that formpores in the membrane of biological cells. Aquaporins form tetramers in the cell membrane with eachmonomer acting as a water channel.In this research, the AQP4 tetramer was modeled from its PDBstructure file, then, we have performed the intraction of aquaporin4 in different temperatures (298k,300...