A big welcome to Chem Cryst to our new cohort of Part II students for 2017/18: Kiaora Tolmie, Lewis Morgan, Gwenno Jones, Han Xu, James Bird and Oli Bar! And welcome back to one of last year’s Part II students, George Sackman, as he starts his D.Phil. studies.… Read the rest
The triennial congress of the International Union of Crystallography was held in Hyderabad over 8 days in August 2017.
During the meeting Richard Cooper presented recent work with Jerome Wicker:
Optimizing co-crystal screens using a data-driven machine learning method
We also took an opportunity to present recent developments in the CRYSTALS software at the … Read the rest
CrystEngComm, 2017, 19, 5336 – 5340 [ doi:10.1039/C7CE00587C ]
A data-driven approach to predicting co-crystal formation reduces the number of experiments required to successfully produce new co-crystals. A machine learning algorithm trained on an in-house set of co-crystallization experiments results in a 2.6-fold enrichment of successful co-crystal formation in a ranked list of … Read the rest
Congratulations to Part II students Laura Fenwick and James Walker who both won poster prizes awarded by the Chemical Crystallography Group of the British Crystallographic Association at the Annual Spring Meeting in Lancaster.
Laura’s poster “Measuring and controlling dissolution rates of pharmaceutical materials by co-crystal formation” reported dissolution rate studies of tablets of pure paracetamol … Read the rest
The CRYSTALS v14.6236 installer is now available.
This update fixes a number of bugs and eliminates a few mysterious crashes. Please report problems. The minor component or the version number now refers to a specific snapshot of the source code enabling us to better identify and fix bugs.
Key changes between v14.5841 and 14.6236… Read the rest
The sixth Moroccan school of Crystallography was held in November 2016 at Université Moulay Ismaïl in the historic Moroccan city of Meknes. Richard Cooper gave a lecture on Structure Validation and Visualisation and a one day workshop on Refinement and Validation using the CRYSTALS software.… Read the rest
Journal of the American Chemical Society 2016, 138(40), 13314-13325 [doi:10.1021/jacs.6b07501]
Hydrogen bonding with fluoride is a key interaction encountered when analyzing the mode of action of 5′-fluoro-5′-deoxyadenosine synthase, the only known enzyme capable of catalyzing the formation of a C-F bond from F–. Further understanding of the effect … Read the rest
The 2016 British Crystallographic Meeting Spring Meeting took place at the University of Nottingham from 4th – 7th April. Contributions from Chem. Cryst. staff and students were:
Jerome G. P. Wicker, Bill I. F. David & Richard I. Cooper
When will it Crystallise? (Talk in session: From Amorphous to Crystal)
Jo Baker & Richard … Read the rest
The 30th biennial conference of the Society of Crystallographers of Australia and New Zealand (Crystal30) was held in Hobart, Tasmania in March 2016.
Richard Cooper gave a keynote entitled “Routine problems and non-routine solutions in single crystal structure analyses” in which he discussed the use of the CRYSTALS software (and other tools) to address commonly … Read the rest
The 3rd Edition of the School of Crystallisation and Crystallography for Latin America organised by Prof. Carlos Campos was held in December in Florianópolis, Brazil. The quiet setting in a monastery south of the main centre of Florianópolis provided ideal conditions for an intensive week of crystallography lectures, posters and discussions. Richard Cooper attended to … Read the rest
