Computational Chemistry Driven Solution to Rubriflordilactone B

Computational chemistry

Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlig...

Applying the Semantic Web to Computational Chemistry

Chemical Semantics is a new start-up devoted to bringing the Semantic Web to computational chemistry, with a future goal to cover chemical results of other kinds, including experimental. We have created a prototype test bed that enables computational chemists to publish the results of their computations (for example: structure, energies and wave functions of Ab Initio calculations) on servers (...

Total Synthesis of (+)-Rubriflordilactone A.

Two enantioselective total syntheses of the nortriterpenoid natural product rubriflordilactone A are described, which use palladium- or cobalt-catalyzed cyclizations to form the CDE rings, and converge on a late-stage synthetic intermediate. These key processes are set up through the convergent coupling of a common diyne component with appropriate AB-ring aldehydes, a strategy that sets the sta...

Computational Organic Chemistry

Factsheet Computational Chemistry

Figure 1. Process chart of feedback-driven hit generation. A random selection of molecules from the database initiates a cycle containing an assay, a learning and prediction step, and a selection of a new subset from the database. In case of an experimental in vitro assay, the selected compounds have to be synthesised. An in silico screening process avoids the rate-limiting step of chemical syn...