He collaborated with researchers Drs. Frank Leusen and John Kendrick from the Institute of Pharmaceutical Innovation (IPI) at the University of Bradford, who applied AMS technology in the Blind Test in Crystal Structure Prediction, organised by the University of Cambridge and hosted by the Cambridge Crystallographic Data Centre (CCDC).
The three researchers have met the challenge by correctly predicting the crystal structures of all four Blind Test compounds using computational methods without any experimental input.
Crystal structures describe the periodically repeating arrangement of molecules in a material and determine many of a material’s properties, such as solubility, dissolution rate, hardness, colour and external shape. The ability to predict crystal structures could revolutionise the design of materials with novel properties.
In particular, the pharmaceutical industry would benefit from reliable methods of crystal structure prediction because pharmaceutical molecules are prone to crystallise in more than one crystal structure (or polymorph), depending on the conditions under which the molecule is crystallised. The specific polymorph that goes into a formulation must be strictly controlled to ensure consistency of delivery to the patient.
The team applied a new computer program, GRACE, recently developed by Avant-garde Materials Simulation, and predicted the crystal structures of all four test compounds correctly. Their results are a significant improvement over the outcome of previous Blind Tests. The other 14 participants in the event also achieved an improvement in the number of correctly predicted crystal structures, although no other participant correctly predicted all four crystal structures.
Dr Marcus Neumann, author of computer program GRACE for crystal structure prediction and Director of AMS, said: “Obviously we are delighted with these results but there is still plenty of room for improvements. Over the next few years the range of applicability will gradually extend towards more and more complex compounds such as highly flexible molecules, solvates and salts.”
Many approaches to the problem have been developed and these have been evaluated over the years in the Blind Tests. The research groups who had been developing methods for predicting crystal structures in the latest test were challenged to predict four recently determined crystal structures given only the chemical diagram of the molecules and conditions of crystallisation, with three predictions allowed per crystal.
The results of previous blind tests, in 1999, 2001 and 2004, demonstrated that the crystal structures of small organic molecules are hard to predict. The rates of success were low and no one method was consistently successful over the range of types of molecules studied.
Dr Graeme Day of the University of Cambridge, who co-ordinated this year’s challenge, said: “The results of this year’s test reflect significant development over the past few years. Things looked much less encouraging last time we held a blind test, but crystal structure prediction can now be seen as a real tool to be used alongside experimental studies, when designing new materials or developing a pharmaceutical molecule.”
Dr John Kendrick, Senior Researcher at the Institute of Pharmaceutical Innovation at the University of Bradford, said: “We are tremendously excited about this result. The success of our approach begins to answer many questions which have been posed over the years, and opens up several new avenues for leading-edge research.
“Having proven that the crystal structures of small organic compounds can be predicted reliably, we now face the challenge of predicting the relative stability of polymorphs as a function of crystallisation conditions to really capture the effect of temperature and solvent.”
Equipping form with function
23.06.2017 | Institute of Science and Technology Austria
Can we see monkeys from space? Emerging technologies to map biodiversity
23.06.2017 | Forschungsverbund Berlin e.V.
An international team of scientists has proposed a new multi-disciplinary approach in which an array of new technologies will allow us to map biodiversity and the risks that wildlife is facing at the scale of whole landscapes. The findings are published in Nature Ecology and Evolution. This international research is led by the Kunming Institute of Zoology from China, University of East Anglia, University of Leicester and the Leibniz Institute for Zoo and Wildlife Research.
Using a combination of satellite and ground data, the team proposes that it is now possible to map biodiversity with an accuracy that has not been previously...
Heatwaves in the Arctic, longer periods of vegetation in Europe, severe floods in West Africa – starting in 2021, scientists want to explore the emissions of the greenhouse gas methane with the German-French satellite MERLIN. This is made possible by a new robust laser system of the Fraunhofer Institute for Laser Technology ILT in Aachen, which achieves unprecedented measurement accuracy.
Methane is primarily the result of the decomposition of organic matter. The gas has a 25 times greater warming potential than carbon dioxide, but is not as...
Hydrogen is regarded as the energy source of the future: It is produced with solar power and can be used to generate heat and electricity in fuel cells. Empa researchers have now succeeded in decoding the movement of hydrogen ions in crystals – a key step towards more efficient energy conversion in the hydrogen industry of tomorrow.
As charge carriers, electrons and ions play the leading role in electrochemical energy storage devices and converters such as batteries and fuel cells. Proton...
Scientists from the Excellence Cluster Universe at the Ludwig-Maximilians-Universität Munich have establised "Cosmowebportal", a unique data centre for cosmological simulations located at the Leibniz Supercomputing Centre (LRZ) of the Bavarian Academy of Sciences. The complete results of a series of large hydrodynamical cosmological simulations are available, with data volumes typically exceeding several hundred terabytes. Scientists worldwide can interactively explore these complex simulations via a web interface and directly access the results.
With current telescopes, scientists can observe our Universe’s galaxies and galaxy clusters and their distribution along an invisible cosmic web. From the...
Temperature measurements possible even on the smallest scale / Molecular ruby for use in material sciences, biology, and medicine
Chemists at Johannes Gutenberg University Mainz (JGU) in cooperation with researchers of the German Federal Institute for Materials Research and Testing (BAM)...
19.06.2017 | Event News
13.06.2017 | Event News
13.06.2017 | Event News
23.06.2017 | Physics and Astronomy
23.06.2017 | Physics and Astronomy
23.06.2017 | Information Technology