Structure and Raman spectrum of clavulanic acid in aqueous solution

Article Abstract:

The solvation structure and the vibrational properties of a significant [beta]-lactamase inhibitor, clavulanate, are investigated in aqueous solution by using full quantum and hybrid empirical/quantum molecular dynamics simulations. A computationally effective protocol to compute the vibrational Raman effect for large solute molecules in water are suggested, which reproduces the clavulanate Raman spectrum and reveals the possibility of using hybrid simulations to assign the Raman spectra of inhibitors bound to beta-lactamases.

Spectra, Beta lactamases, Raman spectroscopy

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Catabolite activator protein in aqueous solution: A molecular simulation study

Article Abstract:

Molecular dynamics simulations based on various x-ray structures are used to study the structural features of the ligand-bound catabolite activator protein (CAP) in aqueous solution, which act as a binding transcription regulator and are controlled by other monophosphates. The analysis reveals that the homodimer in the solution assumes a symmetric arrangement, which has proved to be a very important feature for DNA molecular recognition.

DNA binding proteins, X-ray analysis

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Structure and function of vanadium haloperoxidases

Article Abstract:

The structural analysis of the resting state of the vanadium dependent chloroperoxidase and a study of the early intermediates of the catalytic cycle is reported. The most reactive protonation state of peroxovanadate is the neutral HVO2(O2) with the hydroxo group H-bonded to Ser(super 402).

Science & research, Research, Crystals, Crystal structure, Gibbs' free energy, Properties, Vanadium compounds

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