Modelling Inorganic Molecules

Organic molecules on inorganic surfaces.

Organic-inorganic telechelic molecules: solution properties from simulations.

We report molecular dynamics simulations for telechelic molecules composed of two polyhedral oligomeric silsesquioxane (POSS) cages connected by one hydrocarbon backbone dissolved in liquid normal hexane. Silsesquioxanes are novel hybrid organic-inorganic molecules that are useful as building blocks for the synthesis of nanostructured materials. By including POSS molecules within a polymeric ma...

[Activation of cellular defense mechanism by organic-inorganic hybrid molecules].

Organic-inorganic hybrid molecules can exhibit biological activities by controlling the activities of their individual components. These molecules can be applied as seed/lead compounds in drug development, and can be used as molecular probes in chemical biology for the elucidation of the molecular mechanisms of biological systems. In this review, we introduce copper diethyldithiocarbamate (Cu10...

Modelling Highly Symmetrical Molecules: Linking Ontologies and Graphs

Methods for automated classification of chemical data depend on identifying interesting parts and properties. However, classes of chemical entities which are highly symmetrical and contain large numbers of homogeneous parts (such as carbon atoms) are not straightforwardly classified in this fashion. One such class of molecules is the fullerene family, which shows potential for many novel applic...

Inorganic surfaces modified by organic molecules find application in several fields such as lubrication, adhesion, corruption

Inorganic surfaces modified by organic molecules find application in several fields such as lubrication, adhesion, biosensors and DNA-chips. In particular, both DNA monolayers on gold surfaces and gold nanoparticles functionalized with DNA are used in medical diagnostics. Several experimental studies were carried out to understand and characterize the origin and the strength of DNA-gold interac...