- ECM31, 31st European Crystallographic Meeting – Oviedo – Spain, August 24, 2018 – 10:00-12:00 – Naranco Room: Microsymposia MS33 – Prediction of Molecular Crystal Structures.
Chairs: Dr. Jacco van de Streek (AMS, Germany), Dr. Aurora Cruz-Cabeza (University of Manchester, United Kingdom).
As computational methods grow increasingly powerful, collaboration between computational scientists and experimental crystallographers become more important. Developments, such as that of the PIXEL method, allow crystallographers to approach structures from the angle of understanding of lattice energies. Submissions on crystal structure prediction as well as those using lattice energy calculations as a tool to understand structure will be welcome.
- EPDIC16, 16th European Powder Diffraction Conference – Edinburgh – UK, July 1-4, 2018 – Microsymposia 4 – Balancing conventional powder diffraction structural approaches with computation and electron diffraction – Dr. Jacco van de Streek Balancing Powder Diffraction Data and Computational Data
Chairs: Bill David (STFC Harwell), Andy Goodwin (Oxford)
- IUCR24, 24th Congress & General Assembly of the International Union of Crystallography 2017 – Hyderabad – India, August 27, 2017 – 10:30-13:05: Dr. Jacco Van De Streek, The use of DFT-D in the validation of crystal structures from powder diffraction data.
Invited talk within the special activities section – MS-099: Crystallographic data and structure validation from data collection to publication – IUCr setting standards.
Chairs: Alexander J. Blake, Zbigniew Daute
- 9th Crystal Forms@BO Convention 2017 – Bologna – Italy, June 5, 2017: Dr. Marcus Neumann, Organic crystal structure prediction – from fundamental research to industrial application.
The convention is organized jointly, as in the past editions, by the group of Molecular Crystal Engineering of the Department of Chemistry of the University of Bologna and by PolyCrystalLine.
- ECM30, 30th European Crystallography Meeting – Basel – Switzerland, August 28 – September 1, 2016 – Book of abstracts
- Keynote lecture: Tuesday, 30 August 2016 -16:30, room Singapore : Organic crystal structure prediction – from fundamental research to industrial application
- Dr Marcus Neumann was co-Chairman with A. Reilly (CCDC) of the micro symposium Crystal energy landscapes: computation and uses Monday, 29 August 2016, room Boston 3 – 10:00 – 12:00
- 10:00 – S.M. Reutzel-Edens (Lilly Research Laboratories, US)
Computed Crystal Energy Landscapes: A First Step towards Digital Drug Product Design?
- 10:30 – A. Tkatchenko (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany)
Accurate and Affordable Lattice Energy Calculations: A Solved Problem?
- 11:00 – J.G. Brandenburg (Department of Chemistry, University College London, UK)
Organic crystal polymorphism: A benchmark for dispersion corrected mean field electronic structure methods
- 11:20 – G.P. Shields (Cambridge Crystallographic Data Centre, UK)
Generation of crystal structure landscapes using known crystalstructures
- 11:40 – A. Pulido (School of Chemistry, University of Southampton, Southampton, United Kingdom, UK)
Ab initio Cl solid state NMR-based crystallography of active pharmaceutical ingredients.
- MicroSymposia : invited talk Crystal structure prediction as a structure solution tool in Micro symposia 13 Powder diffraction for pharmaceutical industry.
- Fritz-Haber-Institut der Max-Planck-Gesellschaft – Berlin, Germany – November 17, 2015
Lecture: A Twelve-Year Quest for the Holy Grail of Crystallography
GRACE has scored the highest success rates in the last three blind tests held in 2007, 2010 and 2014. Despite prevailing problems with the energy ranking accuracy, several pharmaceutical companies have started to adopt crystal structure prediction, also known as in silico polymorph screening in this context. It is used to derisk crystal energy landscapes, to rationalize crystallization failures or to solve crystal structures.
- CCDC : 6th CSP Blind Test Workshop – Cambrige, UK – October 27&28, 2015
Avant-garde Materials Simulation achieved major advances at the 6th Blind Test of Crystal Structure Prediction which have implications for pharmaceutical development.
- Industriekristallographen -Treffen 2015 – Frankfurt, Germany – October 9, 2015
Dr. Neumann talked about Kristallstrukturvorhersage in der pharmazeutischen Entwicklung.
- ChemKrist-Workshop – Frankfurt, Germany – October 8, 2015
Lecture: Organische Kristallstrukturvorhersage