Ricardo Mancera MA PhD

Dr. Mancera received his B.Sc. (Hons) in 1993 in Biological and Pharmaceutical Chemistry from the National Autonomous University of Mexico, in Mexico City. He subsequently obtained in 1997 his Ph.D. in Computational/Theoretical Chemistry under the supervision of Prof. A. David Buckingham at the University of Cambridge in the United Kingdom. He was then a post-doctoral research associate in the Drug Design Group headed by Dr. Philip M. Dean at the Department of Pharmacology of the University of Cambridge, until 2000.

In 2000 Dr. Mancera became Founding and Senior Research Scientist of De Novo Pharmaceuticals, a spin-off drug design company based in Cambridge, where he was instrumental in shaping the scientific development components of the business plan that attracted an overall $45M in funding in order to establish a 60-strong drug discovery company. He was also a member of the company's research management committee.

In 2005 Dr. Mancera joined the Western Australian Biomedical Research Institute as a Senior Research Fellow and is currently the head of the Biomolecular Modelling Group. He has also been an Associate Lecturer for the Open University in the United Kingdom since 2002.

Dr. Mancera has been recipient of numerous awards. During 1991-1993 he was awarded a National Scholarship from the National University of Mexico and a Scholarship from the Lorena Alejandra Gallardo Foundation. He was awarded the "Best Student of Mexico" prize for his undergraduate studies by the "El Diario de Mexico" newspaper in 1993. For his Ph.D. studies he was awarded an International Scholarship from the National University of Mexico, an Overseas Research Scheme Award (ORS) from Universities UK (1993-1996), a Fellowship from the British Council (1993-1994) and a Honourary Scholarship from the Cambridge Overseas Trust (1993-1996). During 1996-2000 he was a Junior Research Fellow of Wolfson College, Cambridge, and during 2000-2005 he was a Research Fellow of Hughes Hall, Cambridge. In 2005 he was awarded a five-year Curtin Research Fellowship.

Dr. Mancera has broad research interests in computational chemistry, computer simulation, computer-aided drug design, ligand-protein and protein-protein interactions, hydrophobic effects, hydration and aqueous solutions, protein stability and denaturation and nanobiopolymers.

List of publications:

1. Mancera, R.L., Gómez, A.G. & Pisanty, A., "Quantitative structure-activity relationships of competitive inhibitors of phosphoenolpyruvate carboxylase", Bioorganic and Medicinal Chemistry, 1995, vol. 3, pp. 217.
2. Mancera, R.L. & Buckingham, A.D., "Further evidence for a temperature-dependent hydrophobic interaction: the aggregation of ethane in aqueous solution", Chemical Physics Letters, 1995, vol. 234, pp. 296.
3. Mancera, R.L. & Buckingham, A.D., "Temperature effects on the hydrophobic hydration of ethane", Journal of Physical Chemistry, 1995, vol. 99, pp. 14632.
4. Mancera, R.L., "Hydrogen-bonding behaviour in the hydrophobic hydration of simple hydrocarbons in water", Journal of the Chemical Society, Faraday Transactions, 1996, vol. 92, pp. 2547.
5. Mancera, R.L., "Towards an understanding of the molecular basis of hydrophobicity", Journal of Computer-Aided Molecular Design, 1996, vol. 10, pp. 321.
6. Skipper, N.T., Bridgeman, C.H., Buckingham, A.D. & Mancera, R.L., "Molecular dynamics simulation of the hydrophobic hydration and interaction of simple hydrocarbon molecules", Faraday Discussions No. 103, 1997, pp. 141.
7. Mancera, R.L., Buckingham, A.D. & Skipper, N.T., "The aggregation of methane in aqueous solution", Journal of the Chemical Society, Faraday Transactions, 1997, vol. 93, pp. 2263.
8. Mancera, R.L., Kronberg, B., Costas, M. & Silveston, R., "Thermodynamics of the hydration of non-polar substances", Biophysical Chemistry, 1998, vol. 70, pp.57.
9. Mancera, R.L., "Does salt increase the magnitude of the hydrophobic effect? A computer simulation study", Chemical Physics Letters, 1998, vol. 296, pp. 459.
10. Mancera, R.L., "Computer simulation of the effect of salt on the hydrophobic effect", Journal of the Chemical Society, Faraday Transactions, 1998, vol. 94, pp. 3549.
11. Chau, P-L. & Mancera, R.L., "The effect of pressure on the hydrophobic hydration of methane", Molecular Physics, 1999, vol. 96, pp. 109.
12. Mancera, R.L., "The influence of salt on hydrophobic effects: A molecular dynamics study using the modified hydration-shell hydrogen-bond model", Journal of Physical Chemistry B, 1999, vol. 103, pp. 3774.
13. Mancera, R.L., "De novo ligand design with explicit water molecules", Journal of Computer-Aided Molecular Design, 2002, vol. 16, pp. 479.
14. Todorov, N.P., Mancera, R.L. & Monthoux, P.H., "A new quantum stochastic tunnelling method for ligand-protein docking", Chemical Physics Letters, 2003, vol. 369, pp. 257.
15. García-Sosa, A.T., Mancera, R.L. & P.M. Dean, "WaterScore: A novel method to distinguish bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes", Journal of Molecular Modelling, 2003, vol. 9, pp. 172.
16. Kelly, M.D. & Mancera, R.L., "A new method for estimating the importance of hydrogen-bonding groups in the binding site of a protein", Journal of Computer-Aided Molecular Design, 2003, vol. 17, pp. 401.
17. Mancera, R.L., Chalaris, M., Refson, K. & Samios, J., "Molecular dynamics simulations of dilute aqueous DMSO solutions. A temperature-dependence study of the hydrophobic and hydrophilic behaviour around DMSO", Physical Chemistry Chemical Physics, 2004, vol. 6, pp. 94.
18. Mancera, R.L., Chalaris, M. & Samios, J., "The concentration effect on the behaviour of dilute aqueous DMSO solutions. A computer simulation study", Journal of Molecular Liquids, 2004, vol. 110, pp. 147.
19. Mancera, R.L., Källblad, P. & Todorov, N.P., "Ligand-protein docking using a quantum stochastic tunneling optimization method", Journal of Computational Chemistry, 2004, vol. 25, pp. 858.
20. Lloyd, D.G., García-Sosa, A.T., Alberts, I.L., Todorov, N.P. & Mancera, R.L., "The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models", Journal of Computer-Aided Molecular Design, 2004, vol. 18, pp. 89.
21. Källblad, P., Mancera, R.L. & Todorov, N.P., "Assessment of multiple binding modes in ligand-protein docking", Journal of Medicinal Chemistry, 2004, vol. 47, pp. 3334.
22. Carrington, B.J. & Mancera, R.L., "Comparative estimation of vibrational entropy changes in proteins through normal modes analysis", Journal of Molecular Graphics and Modeling, 2004, vol. 23, pp. 167.
23. Yang, Y.C., Källblad, P. & Mancera, R.L., "Molecular modelling prediction of ligand binding site flexibility", Journal of Computer-Aided Molecular Design, 2004, vol. 18, pp. 235.
24. García-Sosa, A.T. & Mancera, R.L., "The effect of tightly-bound water molecules on scaffold diversity in computer-aided de novo ligand design of CDK-2 inhibitors", Journal of Molecular Modeling, 2005, in press.
25. Kelly, M.D. & Mancera, R.L., "Expanded interaction fingerprint method for analyzing ligand binding modes in docking and structure-based drug design", Journal of Chemical Information and Computer Sciences, 2004, vol. 44, pp. 1942.
26. Kelly, M.D. & Mancera, R.L., "A new method for estimating the importance of hydrophobic groups in the binding site of a protein", Journal of Medicinal Chemistry, 2005, vol. 48, pp. 1069.
27. Mancera, R.L. & Carrington, B.J., "The molecular binding interactions of inhibitors and activators of phosphoenolpyruvate carboxylase", Journal of Molecular Structure - THEOCHEM, 2005, in the press.
28. García-Sosa, A.T., Firth-Clark S. & Mancera, R.L., "Including tightly-bound water molecules in de novo drug design? Exemplification through the in silico generation of poly(ADP-ribose) polymerase ligands", Journal of Chemical Information and Modeling, 2005, vol. 45, pp. 624.
29. Mancera, R.L., "A new explicit hydration penalty score for ligand-protein interactions", Chemical Physics Letters, 2004, vol. 399, pp. 271.
30. Heady, L., Fernández-Serra, M.V., Mancera, R.L., Joyce, S., Venkitaraman, A., Artacho, E., Skylaris, C-K., Ciacchi, L.C. & Payne, M.C., "Inhibiting CDK2: A study with ab initio and classical methods", submitted for publication.
31. Mancera, R.L., Skarmoutsos, I. & Samios, J., "Structure and hydrogen-bonding properties of a cis/trans N-methylformamide liquid mixture", in preparation.
32. Mancera, R.L., Ridlová, G., Wang, Y. & Bhadeshia, H.K.D., "Kinetics of the crystallisation of Ni-Zn ferrite powders prepared by the hydrothermal method", Materials Science and Technology, 2005, vol. 21, pp. 1059.
33. Kelly, M.D. & Mancera, R.L., "Comparative analysis of the surface interaction properties of the binding sites of CDK2, CDK4 and ERK2", submitted for publication.