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Dr Frank Leusen
Senior Scientist
  • Telephone: +44 (0) 1274 236144
  • Email: f.j.j.leusen@bradford.ac.uk

Dr Leusen heads up the IPI Molecular and Solid State Modelling Group (http://www.ipi.ac.uk/research/molecular-and-solid-state-modelling-group/).

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 Ciba-Geigy AG (now 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 more than 20 industrial members and academic advisors dedicated to advance the state-of-the-art in the simulation of the organic solid state.

At Novartis and Accelrys, Dr Leusen was a key contributor to the invention, development, validation and marketing of the Polymorph Predictor technology, the first commercial product for the prediction of crystal structures from first principles, which won an Innovator Medal in the Computerworld Smithsonian Awards (http://www.cwheroes.org/Search/his_4a_detail.asp?id=2542) in 1996, and is widely used in industry and academia today.

In 2003, Dr Leusen joined the newly founded Institute of Pharmaceutical Innovation at the University of Bradford, UK, where he currently holds the position of Senior Scientist. His research interests include rationalisation of racemate resolution, crystal structure prediction from first principles, improved lattice energy calculation methods, and simulation of crystal nucleation.

In 2007, he collaborated with Dr Marcus Neumann Avant-garde Materials Simulation (http://www.avmatsim.eu/) and Dr John Kendrick (http://www.ipi.ac.uk/staff/individual/80) (Institute of Pharmaceutical Innovation) to take part in the fourth blind test of crystal structure prediction. For the first time in the history of this academic competition, they correctly predicted the crystal structures of all four test compounds.

Selected peer reviewed publications

2007

Rationalization of racemate resolution: predicting spontaneous resolution through crystal structure prediction. Matthew D. Gourlay, John Kendrick and Frank J.J. Leusen. Crystal Growth & Design, 7: 56 – 63 (2007).

Crystal structure prediction of organic pigments: Quinacridone as an example. N. Panina, F.J.J. Leusen, F.F.B.J. Janssen, P. Verwer, H. Meekes, E. Vlieg and G. Deroover. Journal of Applied Crystallography, 40: 105 – 114 (2007).

Crystal structures of Quinacridones. Erich F. Paulus, Frank J.J. Leusen and Martin U. Schmidt. CrystEngComm, 9: 131 – 143 (2007).

Conformational analysis of ephedrine using molecular mechanical, semi-empirical and ab initio quantum mechanical methods. Matthew D. Gourlay, John Kendrick and Frank J.J. Leusen. Journal of Molecular Structure: THEOCHEM, 809: 11 – 20 (2007).

2006

Identification, preparation, and characterization of several polymorphs and solvates of terazosin hydrochloride. J. Bauer, J. Morley, S. Spanton, F.J.J. Leusen, R. Henry, S. Hollis, W. Heitmann, A. Mannino, J. Quick and W. Dziki. Journal of Pharmaceutical Sciences, 95: 917 – 928 (2006).

2005

Comparison of static and fluctuating charge models for force-field methods applied to organic crystals. Sven Brodersen, Steffen Wilke, Frank J.J. Leusen and Gerhard E. Engel. Crystal Growth & Design, 5: 925 – 933 (2005).

A third blind test of crystal structure prediction. G.M. Day, W.D.S. Motherwell, H.L. Ammon, S.X.M. Boerrigter, R.G. Della Valle, E. Venuti, A. Dzyabchenko, J.D. Dunitz, B. Schweizer, B.P. van Eijck, P. Erk, J.C. Facelli, V.E. Bazterra, M.B. Ferraro, D.W.M. Hofmann, F.J.J. Leusen, C. Liang, C.C. Pantelides, P.G. Karamertzanis, S.L. Price, T.C. Lewis, H. Nowell, A. Torrisi, H.A. Scheraga, Y.A. Arnautova, M.U. Schmidt and P. Verwer. Acta Crystallographica B, 61: 511 – 527 (2005).

2003

Crystal structure prediction of diastereomeric salts: A step toward rationalization of racemate resolution. Frank J.J. Leusen. Crystal Growth & Design, 3: 189 – 192 (2003).

A study of different approaches to the electrostatic interaction in force field methods for organic crystals. S. Brodersen, S. Wilke, F.J.J. Leusen and G.E. Engel. Physical Chemistry Chemical Physics, 5: 4923 – 4931 (2003).

2002

Recent advances in structure solution from powder diffraction data. M.A. Neumann, F.J.J. Leusen, G.E. Engel, S. Wilke and C. Conesa-Moratilla. International Journal of Modern Physics B, 16: 407 – 414 (2002).

Crystal structure prediction of small organic molecules: a second blind test. W.D. Sam Motherwell, Herman L. Ammon, Jack D. Dunitz, Alexander Dzyabchenko, Peter Erk, Angelo Gavezzotti, Detlef W.M. Hofmann, Frank J.J. Leusen, Jos P.M. Lommerse, Wijnand T.M. Mooij, Sarah L. Price, Harold Scheraga, Bernd Schweizer, Martin U. Schmidt, Bouke P. van Eijck, Paul Verwer and Donald E. Williams. Acta Crystallographica B, 58: 647 – 661 (2002).

2001

A simulated annealing approach for crystal structure solution from powder diffraction data. G.E. Engel, S. Wilke, K.D.M. Harris, B.M. Kariuki, S. Ahn, F.J.J. Leusen and M.A. Neumann. Molecular Crystals and Liquid Crystals, 356: 355 – 364 (2001).

Multipoles versus charges in the 1999 crystal structure prediction test. Wijnand T.M. Mooij and Frank J.J. Leusen. Physical Chemistry Chemical Physics, 3: 5063 – 5066 (2001).

2000

A test of crystal structure prediction of small organic molecules. J.P.M. Lommerse, W.D.S. Motherwell, H.L. Ammon, A. Gavezzotti, D.W.M. Hofmann, F.J.J. Leusen, W.T.M. Mooij, S.L. Price, B. Schweizer, M.U. Schmidt, B.P. van Eijck, P. Verwer and D.E. Williams. Acta Crystallographica B, 56: 697 – 714 (2000).

1999

Computational approaches to crystal structure and polymorph prediction. In: Implications of Molecular and Materials Structure for New Technologies (Eds.: Judith A.K. Howard, Frank H. Allen and Gregory P. Shields). Frank J.J. Leusen, Steffen Wilke, Paul Verwer and Gerhard E. Engel. NATO Science Series E, Volume 360, Kluwer Academic Publishers, Dordrecht, the Netherlands, pp. 303 – 314 (1999).

Powder Solve – a complete package for crystal structure solution from powder diffraction patterns. G.E. Engel, S. Wilke, O. König, K.D.M. Harris and F.J.J. Leusen. Journal of Applied Crystallography, 32: 1169 – 1179 (1999).

Crystal structure solution and prediction via global and local optimization. J. M. Newsam, C. M. Freeman and F. J. J. Leusen. Current Opinion in Solid State and Materials Science, 4: 515 – 528 (1999).

1998

Computer simulation to predict possible crystal polymorphs. In: Reviews in Computational Chemistry, Volume 12 (Eds.: Kenny B. Lipkowitz and Donald B. Boyd). Paul Verwer and Frank J.J. Leusen. Wiley-VCH, John Wiley and Sons, Inc., New York, pp. 327 – 365 (1998).

1997

Morphology of the diastereomeric salt of the alkaloid ephedrine and a chlorine substituted cyclic phosphoric acid (CLINAM). C.S. Strom, F.J.J. Leusen, R.M. Geertman and G.J.A. Ariaans. Journal of Crystal Growth, 171: 236 – 249 (1997).

1996

Ab initio prediction of polymorphs. Frank J.J. Leusen. Journal of Crystal Growth, 166: 900 – 903 (1996).

1994

A Molecular Dynamics approach for the generation of complete protein structures from limited coordinate data. Celia W.G. van Gelder, Frank J.J. Leusen, Jack A.M. Leunissen and Jan H. Noordik. PROTEINS: Structure, Function, and Genetics, 18: 174 – 185 (1994).

1993

Racemate resolution via crystallization of diastereomeric salts: Thermodynamic considerations and molecular mechanics calculations. Frank J.J. Leusen, Jan H. Noordik and Heinrich R. Karfunkel. Tetrahedron, 49: 5377 – 5396 (1993).

Continuous similarity measure between non-overlapping X-ray powder diagrams of different crystal modifications. H.R. Karfunkel, B. Rohde, F.J.J. Leusen, R.J. Gdanitz and G. Rihs. Journal of Computational Chemistry, 14: 1125 – 1135 (1993).

The ab initio prediction of yet unknown molecular crystal structures by solving the crystal packing problem. Heinrich R. Karfunkel, Frank J.J. Leusen and Robert J. Gdanitz. Journal of Computer-Aided Materials Design, 1: 177 – 185 (1993).

1992

Practical aspects of predicting possible crystal structures on the basis of molecular information only. Heinrich R. Karfunkel and Frank J.J. Leusen. Speedup, 6 (nr. 2): 43 – 50 (1992).

1990

Computational chemistry applied to the design of chiral stationary phases for enantiomeric separation. Richard Däppen, Heinrich R. Karfunkel and Frank J.J. Leusen. Journal of Computational Chemistry, 11: 181 – 193 (1990).

1989

Mapping the N6-region of the adenosine A1 receptor with computer graphics. Philip J.M. van Galen, Frank J.J. Leusen, Adriaan P. IJzerman and Willem Soudijn. European Journal of Pharmacology – Molecular Pharmacology Section, 172: 19 – 27 (1989).