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Using computational chemistry to create 'designer molecules' for industry

April 2, 2010
Northumbria University
A new company established by UK researchers will give manufacturers the chance to use computational chemistry to create "designer molecules" for the first time in an industrial setting.

A new company established by Northumbria University will give manufacturers the chance to use computational chemistry to create "designer molecules" for the first time in an industrial setting.

The process, Quantum Directed Genetic Algorithms™ (QDGA™), is a unique and innovative solution for identifying new catalysts and reactants. Instead of using computational chemistry as a way of interpreting lab-based results during the creation of new molecules (the current method), QDGA uses computational chemistry to predict as-yet-unimagined new molecules with exactly the right properties for an industrial application.

"The process is conducted primarily in the computer and intellectual domains," says Dr Marcus Durrant, pioneer of QDGA and Technical Director of Quantum Genetics, the Northumbria University "spin-out" company commercializing the process. "This means that as well as focusing on the chemistry of a required application, traits can also include almost anything inside and outside normal experimental domains, such as commodity-price and volatility, environmental impact, boiling point, toxicity and weight. This ability to consider a wide set of key issues in the early phases of product development can have a radical and disruptive impact on the cost of bringing new products to market."

These benefits of QDGA over traditional lab-based methodology are as follows.

  • more objective
  • novel solutions that will be highly disruptive of the status quo
  • creates products with strong patent potential
  • significant reductions in development costs
  • radical reduction in time-to-market
  • increased confidence in the feasibility of a new product
  • applications in areas as diverse as pharmaceuticals, food and confectionary, metal extraction, consumer chemicals and petrochemicals

The inspiration for QDGA comes from Dr Durrant's research into the use of quantum calculations to model biological evolution. However, unlike natural evolution, which is a random and open-ended process, QDGA is controlled by the scientist and is directed to create a new molecule with designed-in traits. It is in a sense a process for creating "designer" catalysts and reactants rather than serendipitously discovering naturally occurring or pre-supposed and manufactured products.

Using a proprietary study method and software, QDGA creates something akin to the process of mutation and selection that is seen in the biological world. First, the Quantum Genetics team researches all known information about the qualities the final molecule will need and selects candidate molecules that have the potential to evolve in the desired direction. It may be that the availability of prior research is extremely limited. Indeed, the process can be initiated with randomly selected candidates with none of the desired traits. The most suitable molecules that emerge from the virtual environment are then selected and the process run again and again until the optimum solution emerges. QDGA can thus be used either to improve existing processes or to create brand new products.

Two multinational companies have already commissioned confidential work from Quantum Genetics. However, an aspect of the process which is already in the public domain is a prediction of the structure of an enzyme produced by the fungus Rhizopus oryzae.Fungi have been used increasingly in recent years as an alternative to animal models in the study of the metabolic profiles of drugs, and R. oryzae has been used in a number of drug metabolism studies with benefits for osteoporosis therapy and the treatment of various vascular disorders. However, the actual structure of the enzyme is too complex to establish with traditional methods and the location of the relevant binding sites on the molecule has never been worked out. By using the QDGA process, Dr Durrant's team has been able to develop a 3D structure-function model for the enzyme which allows accurate predictions to be made about its performance. This type of information can then be used in a variety of applications such as drug design.

Quantum Genetics is a major success out of Northumbria University's High Performance Business Development Programme. This matches commercial and academic skills with development funding to create spin-outs that are built on the research base at the University.

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Materials provided by Northumbria University. Note: Content may be edited for style and length.

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Northumbria University. "Using computational chemistry to create 'designer molecules' for industry." ScienceDaily. ScienceDaily, 2 April 2010. <>.
Northumbria University. (2010, April 2). Using computational chemistry to create 'designer molecules' for industry. ScienceDaily. Retrieved June 17, 2024 from
Northumbria University. "Using computational chemistry to create 'designer molecules' for industry." ScienceDaily. (accessed June 17, 2024).

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