A5061324211- Computational Drug Discovery Methods
- Molecular spectroscopy and chirality
- Free Radicals and Antioxidants
- Advanced Chemical Physics Studies
- Analytical Chemistry and Chromatography
- Spectroscopy and Quantum Chemical Studies
- History and advancements in chemistry
- Crystallography and molecular interactions
- Quantum Mechanics and Applications
- Chemical Thermodynamics and Molecular Structure
- Spectroscopy and Chemometric Analyses
- Various Chemistry Research Topics
- Analytical chemistry methods development
- Advanced Chemical Sensor Technologies
- Advanced Physical and Chemical Molecular Interactions
- Antimicrobial Peptides and Activities
- Molecular Junctions and Nanostructures
- Graph theory and applications
- Coffee research and impacts
- Quantum chaos and dynamical systems
- Matrix Theory and Algorithms
- Machine Learning in Materials Science
- Quantum, superfluid, helium dynamics
- Biochemical and Structural Characterization
- Fermentation and Sensory Analysis
University of Girona
2014-2024
In the present contribution, a critical evaluation of use EDXRF (Energy dispersive X-ray fluorescence spectrometry) for elemental composition determination (K, Ca, Mn, Fe, Cu, Zn, Sr and Rb) coffee samples is presented. Firstly, several sample treatment procedures (pressed pellets loose powder) quantification strategies (fundamental parameters empirical calibration) were evaluated. addition to quality nutritional purposes, information content in can be also useful traceability provenance...
Abstract This work describes a new procedure to obtain optimal molecular superposition based on quantum similarity (QS): the geometric‐quantum (GQSMS) algorithm. It has been inspired by QS Aufbau principle, already described in previous work, build up coherently matrices (QSMs). The cornerstone of present technique relies upon fact that integrals (QSIs), defined using GTO basis set, depend squared intermolecular atomic distances. resulting QSM structure, constructed under GQSMS algorithm,...
Abstract This work will try to study an application example of quantum similarity measures, in order determine quantitative relationships between the structure and biological activity for a family steroids. The studied is composed 31 molecules, property analyzed affinity corticosteroid binding globulin receptor. Two methodologies have been chosen perform QSAR on mentioned steroid set. Both methodological frameworks are based first one use indices as molecular descriptors second methodology...
Abstract Molecular Quantum Similarity Measures (MQSM), which allow quantitative comparison between molecular electronic density distributions, are investigated as a potential source of QSAR parameters. By computing the MQSM for all possible pairs in given set, Matrix is obtained, containing relevant information about structural relationships within set. Approximate Overlap‐like using several computational levels employed to obtain similarity matrices three sets, taken test cases: (1)...
The so-called holographic electron density theorem (HEDT) is analyzed from an algebraic perspective, and a brief analytical point of view also given. connection the HEDT with quantum similarity measures (QSM) over electronic functions (DF) studied using GTO functions, atomic ASA DF, promolecular DF. Restricted integration QSM box finite side length discussed for all this This work emphasizes geometric aspects HEDT, but sake completeness, some insight based on general Taylor series expansion...
In this work, a new methodology to construct tuned QSAR model is presented, which based on convex set formalism. The present procedure continues previous 3D studies, performed using molecular quantum similarity measures (MQSM). With computational tool, the efficiency of MQSM applied analysis significantly improved. A reliable obtained linear combinations different kinds MQSM, corresponding quantum-mechanical operators related integral. active compounds studied here, as case study, are...
Major and minor (K, P, Ca, Mg, Na, Fe, Mn, Zn, Sr) trace (Ba, Ni, Pb, V, Co, Cd, Sb) elements from wine samples the Denomination of Origin (DO) Empordà-Costa Brava (Catalonia, Spain) were analyzed by inductively coupled plasma atomic emission spectrometry (ICP-AES) mass (ICP-MS) respectively. Previously, a comparison different calibration methodologies sample digestion treatments had been carried out using ANOVA statistical tool. The obtained results demonstrated that internal...