Paper Title:
Molecular Modeling of New Dioxomolybdenum(VI) Complexes with Heteroalicyclic Dithiocarbamates. In Silico Models for Metal–Implant Coating within Living Systems
  Abstract

A huge variety of nano-objects, allowing specific reactions at well-defined positions can be generated using oxo-molybdenum compounds based building blocks and fragments. On the other side, the use of suphur-based interfaces as metal-based organic materials is a new area with many potential applications in medicine, particularly as implants. In that respect, as precursors for building new materials with pronounced characteristics five new dioxomolybdenum(VI) complexes of the general formula [MoO2(Rdtc)2] have been used in the present work. Their predicted geometries optimized by the MO calculations are in excellent agreement with the reported crystal structure data, and therefore can be used as models for docking study between complexes and biomolecules. In silico screening for complex-protein interaction will be able to predict behavior of such materials implanted in living systems.

  Info
Periodical
Edited by
Dragan P. Uskokovic, Slobodan K. Milonjic and Dejan I. Rakovic
Pages
411-416
DOI
10.4028/www.scientific.net/MSF.518.411
Citation
S.P. Sovilj, B.J. Drakulić, D.L. Stojić, N. Katsaros, "Molecular Modeling of New Dioxomolybdenum(VI) Complexes with Heteroalicyclic Dithiocarbamates. In Silico Models for Metal–Implant Coating within Living Systems", Materials Science Forum, Vol. 518, pp. 411-416, 2006
Online since
July 2006
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$32.00
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