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目前显示的是标签为“Density Functional Theory (DFT)”的博文

Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation

Read  full  paper  at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=53294#.VLyAH8nQrzE Author(s)   Dan A. Lerner 1 , Constantin Balaceanu-Stolnici 2 , Josette Weinberg 3* , Luminita Patron 3   Affiliation(s) 1 Institut Charles Gerhardt Montpellier, Montpellier, France . 2 Ecological University of Bucharest, Bucharest, Romania . 3 Institute of Physical Chemistry, Bucharest, Romania . ABSTRACT Extending the potential interest in new drugs resulting from the association of biologically important molecules in stable complexes, the present study shows that this concept previously implemented in the case of two components could be a meaningful and promising one in the case of three components. The choice was made here to show that the quantum chemical modeling of a tripartite complex with DHEA(DEHYDRO-EPIANDROSTERONE) in a ternary association with 5-hydro-xytryptophan (5-HTP) and adenosine triphosphate acid(ATP) could have a ...