Prediction of molecular alignment of small molecules dissolved in organic, dilute liquid crystalline phases

• Applicant: Professor Dr. Markus Zweckstetter
• Subject Area: Analytical Chemistry
• Term: from 2008 to 2016
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 44192252

• Final Report Year: 2015

Final Report Abstract

The goal of the project was to develop a computational method for the calculation of a molecular alignment tensor, which describes the preferred orientation of an organic molecule that has been dissolved in a dilute liquid crystalline phase from the 3D structures of the molecule and the aligning particles. To this end various novel features were introduced into the software PALES, most notably a three-dimensional alignment model, allowing the prediction of residual dipolar couplings with higher accuracy.

Publications

• Angew. Chem. Int. Ed. 2012, 51, 8388-8391
  R. Berger, J. Courtieu, R. R. Gil, C. Griesinger, M. Köck, P. Lesot, B. Luy, D. Merlet, A. Navarro-Vázquez, M. Reggelin, U. M. Reinscheid, C. M. Thiele, M. Zweckstetter
  
• Angew. Chem. Int. Ed. 2013, 52, 11410-11414
  N. Rezaei-Ghaleh, F. Klama, F. Munari F, M. Zweckstetter
  
• Bioinformatics. 2015 31,1319-1321
  N. Rezaei-Ghaleh, F. Klama, F. Munari F, M. Zweckstetter