Leusen, Frank - University of Bradford - School of Chemistry and Forensic Sciences

个人简介

Frank Leusen holds a B.Sc. in Pharmacy and a M.Sc. in Bio-Pharmaceutical Sciences from the University of Leiden, the Netherlands. He received his Ph.D. in Chemistry from the University of Nijmegen, the Netherlands, where he studied the crystallisation behaviour of diastereomeric salts in order to develop a predictive model for racemate resolution. Dr. Leusen worked as a research consultant for Novartis AG in Basel, Switzerland, before joining Molecular Simulations Ltd. (now Accelrys Ltd.) in Cambridge, UK, in 1993. While there he founded and directed the Pharmaceutical Development Consortium, an international partnership with industrial members and academic advisors dedicated to advance the state-of-the-art in the simulation of the organic solid state. In 2003, Dr. Leusen joined the School of Life Sciences at the University of Bradford, UK, where he lectures in computational chemistry. He was part of the team that correctly predicted 8 out of 10 targets in the last two Blind Tests in Crystal Structure Prediction. He was promoted to Professor of Computational Chemistry in 2013.

研究领域

Molecular modelling of the organic solid state in general; in particular Crystal structure prediction, Polymorphism, Crystal morphology control and Chiral separations

近期论文

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"In-silico seeding": isostructurality and pseudoisostructurality in a family of aspirin derivatives. John Kendrick, Riccardo Montis, Michael B. Hursthouse and Frank J.J. Leusen. Crystal Growth & Design, 13: 2906 – 2915 (2013) Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals. H.C. Stephen Chan, John Kendrick, Marcus A. Neumann and Frank J.J. Leusen. CrystEngComm, 15: 3799 – 3807 (2013) Crystal structure prediction of a flexible molecule of pharmaceutical interest with unusual polymorphic behavior. John Kendrick, Gregory A. Stephenson, Marcus A. Neumann and Frank J.J. Leusen. Crystal Growth & Design, 13: 581 – 589 (2013) Synthesis, prediction, and determination of crystal structures of (R/S)- and (S)-1,6-dinitro-3,8-dioxa-1,6-diazaspiro[4.4]nonane-2,7-dione. Rodney L. Willer, Robson F. Storey, Jeffery Deschamps, Damon Parrish, John Kendrick and Frank J.J. Leusen. Crystal Growth & Design, 12: 5292 – 5297 (2012) Symmetry breaking: polymorphic form selection by enantiomers of the melatonin agonist and its missing polymorph. Gregory A. Stephenson, John Kendrick, Craig Wolfangel and Frank J.J. Leusen. Crystal Growth & Design, 12: 3964 – 3976 (2012) Empirical van der Waals corrections to solid-state density functional theory: iodine and phosphorous containing molecular crystals. John Kendrick, Frank J.J. Leusen and Marcus A. Neumann. Journal of Computational Chemistry, 33: 1615 – 1622 (2012) Influence of solvent on the morphology and subsequent comminution of ibuprofen crystals by air jet milling. Mohammad H. Shariare, Nicholas Blagden, Marcel de Matas, Frank J.J. Leusen and Peter York. Journal of Pharmaceutical Sciences, 101: 1108 – 1119 (2012) Experimental and theoretical investigations of the polymorphism of 5-chloroacetoxybenzoic acid (5-chloroaspirin). Riccardo Montis, Michael B. Hursthouse, H.C. Stephen Chan, John Kendrick and Frank J.J. Leusen. CrystEngComm, 14: 1672 – 1680 (2012) Prediction of the mechanical behaviour of crystalline solids. Mohammad H. Shariare, Frank J.J. Leusen, Marcel de Matas, Peter York and Jamshed Anwar. Pharmaceutical Research, 29: 319 – 331 (2012) Polymorph prediction of small organic molecules, co-crystals and salts. In: Pharmaceutical salts and co-crystals (Eds.: Johan Wouters and Luc Quéré). Frank J.J. Leusen and John Kendrick. Royal Society of Chemistry Drug Discovery Series No. 16, RSC Publishing, Cambridge, UK, pp. 44 – 88 (2012) Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test. David A. Bardwell, Claire S. Adjiman, Yelena A. Arnautova, Ekaterina Bartashevich, Stephan X.M. Boerrigter, Doris E. Braun, Aurora J. Cruz-Cabeza, Graeme M. Day, Raffaele G. Della Valle, Gautam R. Desiraju, Bouke P. van Eijck, Julio C. Facelli, Marta B. Ferraro, Damian Grillo, Matthew Habgood, Detlef W.M. Hofmann, Fridolin Hofmann, K.V. Jovan Jose, Panagiotis G. Karamertzanis, Andrei V. Kazantsev, John Kendrick, Liudmila N. Kuleshova, Frank J.J. Leusen, Andrey V. Maleev, Alston J. Misquitta, Sharmarke Mohamed, Richard J. Needs, Marcus A. Neumann, Denis Nikylov, Anita M. Orendt, Rumpa Pal, Constantinos C. Pantelides, Chris J. Pickard, Louise S. Price, Sarah L. Price, Harold A. Scheraga, Jacco van de Streek, Tejender S. Thakur, Siddharth Tiwari, Elisabetta Venuti and Ilia K. Zhitkov. Acta Crystallographica B, 67: 535 – 551 (2011) Predictability of the polymorphs of small organic compounds: crystal structure predictions of four benchmark blind test molecules. H.C. Stephen Chan, John Kendrick and Frank J.J. Leusen. Physical Chemistry Chemical Physics, 13: 20361 – 20370 (2011) Progress in crystal structure prediction. John Kendrick, Frank J.J. Leusen, Marcus A. Neumann and Jacco van de Streek. Chemistry – A European Journal, 17: 10736 – 10744 (2011) Molecule VI, a benchmark crystal-structure-prediction sulfonimide: are its polymorphs predictable? H.C. Stephen Chan, John Kendrick and Frank J.J. Leusen. Angewandte Chemie International Edition, 50: 2979 – 2981 (2011) Crystal structure prediction and isostructurality of three small molecules. Aldi Asmadi, John Kendrick and Frank J.J. Leusen. Chemistry – A European Journal, 16: 12701 – 12709 (2010) Crystal structure prediction and isostructurality of three small organic halogen compounds. Aldi Asmadi, John Kendrick and Frank J.J. Leusen. Physical Chemistry Chemical Physics, 12: 8571 – 8579 (2010) Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals. Aldi Asmadi, Marcus A. Neumann, John Kendrick, Pascale Girard, Marc-Antoine Perrin and Frank J.J. Leusen. Journal of Physical Chemistry B, 113: 16303 – 16313 (2009) Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test. Graeme M. Day, Timothy G. Cooper, Aurora J. Cruz-Cabeza, Katarzyna E. Hejczyk, Herman L. Ammon, Stephan X.M. Boerrigter, Jeffrey S. Tan, Raffaele G. Della Valle, Elisabetta Venuti, Jovan Jose, Shridhar R. Gadre, Gautam R. Desiraju, Tejender S. Thakur, Bouke P. van Eijck, Julio C. Facelli, Victor E. Bazterra, Marta B. Ferraro, Detlef W.M. Hofmann, Marcus A. Neumann, Frank J.J. Leusen, John Kendrick, Sarah L. Price, Alston J. Misquitta, Panagiotis G. Karamertzanis, Gareth W.A. Welch, Harold A. Scheraga, Yelena A. Arnautova, Martin U. Schmidt, Jacco van de Streek, Alexandra K. Wolf and Bernd Schweizer. Acta Crystallographica B, 65: 107 – 125 (2009) Predicting spontaneous racemate resolution using recent developments in crystal structure prediction. John Kendrick, Matthew D. Gourlay, Marcus A. Neumann and Frank J.J. Leusen. CrystEngComm, 11: 2391 – 2399 (2009) Predicting the spontaneous chiral resolution by crystallization of a pair of flexible nitroxide radicals. Matthew D. Gourlay, John Kendrick and Frank J.J. Leusen. Crystal Growth & Design, 8: 2899 – 2905 (2008) Modelling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs. Panagiotis G. Karamertzanis, Graeme M. Day, Gareth W.A. Welch, John Kendrick, Frank J.J. Leusen, Marcus A. Neumann and Sarah L. Price. Journal of Chemical Physics, 128: 244708 (2008) A major advance in crystal structure prediction. Marcus A. Neumann, Frank J.J. Leusen and John Kendrick. Angewandte Chemie International Edition, 47: 2427 – 2430 (2008)