Structure and Raman spectrum of clavulanic acid in aqueous solution
| العنوان: | Structure and Raman spectrum of clavulanic acid in aqueous solution |
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| المؤلفون: | Marion S. Helfand, Andrea Miani, Paolo Carloni, Simone Raugei |
| المصدر: | 111 (2007): 2621–2630. info:cnr-pdr/source/autori:Miani, A; Raugei, S; Carloni, P; Helfand, MS/titolo:Structure and Raman spectrum of clavulanic acid in aqueous solution/doi:/rivista:/anno:2007/pagina_da:2621/pagina_a:2630/intervallo_pagine:2621–2630/volume:111 |
| سنة النشر: | 2007 |
| مصطلحات موضوعية: | Models, Molecular, LIQUID WATER, MOLECULAR-DYNAMICS SIMULATIONS, Spectrum Analysis, Raman, Quantum molecular dynamics, beta-Lactamases, DENSITY-FUNCTIONAL THEORY, symbols.namesake, Computational chemistry, Materials Chemistry, Molecule, Computer Simulation, Physics::Chemical Physics, Physical and Theoretical Chemistry, Quantum, Clavulanic Acid, Aqueous solution, Chemistry, technology, industry, and agriculture, Solvation, Water, SHV-1 BETA-LACTAMASE, Surfaces, Coatings and Films, Vibrational density of states, Chemical physics, symbols, VIBRATIONAL-SPECTRA, Raman spectroscopy, beta-Lactamase Inhibitors, Raman scattering |
| الوصف: | The calculation of the vibrational Raman spectrum of enzyme-bound beta-lactamase inhibitors may be of help to understand the mechanisms responsible for bacterial drug resistance. Here, we present a study of the solvation structure and the vibrational properties of clavulanate, an important beta-lactamase inhibitor, in aqueous solution as obtained from full quantum and hybrid empirical/quantum molecular dynamics simulations at ambient conditions. The analysis of the vibrational density of states indicates that hybrid empirical/quantum mechanical simulations are able to properly describe the vibrational levels of clavulanate in solution. In addition, we propose a computationally efficient protocol to calculate the vibrational Raman effect for large solute molecules in water, which is able to faithfully reproduce the experimentally recorded clavulanate Raman spectrum and discloses the possibility to employ hybrid simulations to assign the experimental Raman spectra of inhibitors bound to beta-lactamases. |
| تدمد: | 1520-6106 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::83a5924d2d03a895a64c2689a75eb8cd https://pubmed.ncbi.nlm.nih.gov/17302447 |
| رقم الانضمام: | edsair.doi.dedup.....83a5924d2d03a895a64c2689a75eb8cd |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 15206106 |
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