Browsing by Author "Altınbaş Özpınar, Gül"

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Quantum chemical modeling of the inhibition mechanism of monoamine oxidase by oxazolidinone and analogous heterocyclic compounds

Erdem, Safiye Sag; Altınbaş Özpınar, Gül; Boz, Umut (Taylor & Francis Ltd, 2014)

Monoamine oxidase (MAO, EC 1.4.3.4) is responsible from the oxidation of a variety of amine neurotransmitters. MAO inhibitors are used for the treatment of depression or Parkinson's disease. They also inhibit the catabolism ...
A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals

Altınbaş Özpınar, Gül; Beierlein, Frank R.; Peukert, Wolfgang; Zahn, Dirk; Clark, Timothy (Springer, 2012)

Molecular-dynamics (MD) simulations of urea crystals of different shapes (cubic, rectangular prismatic, and sheet) have been performed using our previously published force field for urea. This force field has been validated ...