Search results for "OPLS"

showing 3 items of 3 documents

Chemometrics as a Tool of Origin Determination of Polish Monofloral and Multifloral Honeys

2014

The aim of this study was to evaluate the application of chemometrics studies to determine the botanical origin of Polish monofloral honeys using NMR spectroscopy. Aqueous extracts of six kinds of honeys, namely, heather (Calluna vulgaris L.), buckwheat (Fagopyrum esculentum L), lime (Tilia L), rape (Brassica napus L. var. napus), acacia (Acacia Mill.), and multifloral ones, were analyzed. Multivariate chemometric data analysis was performed using principal component analysis (PCA) and orthogonal partial least-squares discriminant analysis (OPLS-DA). Chemometric analysis supported by pollen analysis revealed the incorrect classification of acacia honeys by the producers. Characteristic moti…

CallunaMagnetic Resonance Spectroscopychemical profilefloral markersAcaciaFlowersmedicine.disease_causechemical fingerprintingChemometricsTiliaPollenBotanymedicine1H NMR spectroscopyorigin of honeyPrincipal Component AnalysisPCAbiologyChemistryDiscriminant AnalysisHoneyGeneral Chemistrychemometricsbiology.organism_classificationOPLS-DAPrincipal component analysisPolandGeneral Agricultural and Biological SciencesChemical fingerprintingFagopyrumJournal of Agricultural and Food Chemistry
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The Right Answer for the Right Electrostatics: Force Field Methods Are Able to Describe Relative Energies of DNA Guanine Quadruplexes

2014

Different force fields and approximate density functional theory were applied in order to study the rotamer space of the telomeric G-quadruplex DNA. While some force fields show an erratic behavior when it comes to the reproduction of the higher-order DNA conformer space, OPLS and MMFF implementations are able to reproduce the experimentally known energy order. The stabilizing effect of the AA (anti−anti) versus SA (syn−anti) conformer is analyzed applying mechanical bond strength descriptors (compliance constants). The fact that we observe the correct energy order using appropriate force fields is in contrast with results previously reported, which suggested the general inappropriateness o…

OPLSMechanical bondChemistrycomputer.software_genreElectrostaticsForce field (chemistry)Computer Science Applicationschemistry.chemical_compoundClassical mechanicsSettore CHIM/03 - Chimica Generale E InorganicaDFT calculations Molecular mechanics calculations G-quadruplex DNADensity functional theoryData miningPhysical and Theoretical ChemistryGuanine-QuadruplexescomputerConformational isomerismDNAJournal of Chemical Theory and Computation
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2017

Aim The absence of reliable single serum biomarkers for oral premalignant lesion (OPL) and oral squamous cell carcinoma (OSCC) limits early diagnosis, monitoring of advanced disease, and prediction of prognosis. Methods In this prospective study, serum levels of matrix metalloproteinase (MMP)-2, MMP-3, MMP-13, insulin-like growth factor (IGF)-1, and IGF-binding protein (IGFBP)-3 were measured in 81 untreated OSCC patients, 49 healthy subjects, and 75 individuals with OPLs, and correlated with clinicopathological parameters. Results Serum levels of MMP-3 were significantly higher in OSCC patients compared to healthy subjects (p=0.004). Mean IGF-1 and IGFBP-3 levels in OSCC patients were sign…

medicine.medical_specialtyOPLSbusiness.industryGrowth factormedicine.medical_treatmentCancer030206 dentistryMatrix metalloproteinasemedicine.diseaseGastroenterologyPathogenesisstomatognathic diseases03 medical and health sciencesInsulin-like growth factor0302 clinical medicineOncology030220 oncology & carcinogenesisInternal medicinemedicinePharmacology (medical)businessProspective cohort studySurvival rateOncoTargets and Therapy
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