IBM and NeSC workshop on Protein Science
National e-Science Centre, Edinburgh, March
15-16 2002
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Posters1. Investigation of the binding mode of progesterone to its receptor by Molecular Dynamics simulationsTiziana Mordasini, Alessandro Curioni and Wanda Andreoni IBM Research, Zurich Research Laboratory, 8803 Rüschlikon, Switzerland, Roberta BursiMolecular Design & Informatics Department, N. V. Organon, 5340 BH Oss, The Netherlands 2. Linear Interaction Energy Approximation for Binding Affinities of Nevirapine and HEPT Analogues with HIV-1 Reverse Transcriptase Ruhong Zhou (1), Yuk Yin Sham (1), Jed W. Pitera (2), R. A. Friesner (3), Robert Rizzo (4), and W. L. Jorgensen (4) (1) IBM Thomas J Watson Research Center, P O Box 218 & Route 134, Yorktown Heights, NY 10598. (2) IBM Almaden Research Center, D2-402, 650 Harry Road, San Jose, CA 95120 (3) Department of Chemistry, Columbia university, New York, NY 10027 (4) Department of Chemistry, Yale University, New Havens, CT 06520 3. The effector site of leishmania pyruvate kinase as a chemotherapeutic target Linda A Fothergill-Gilmore(1), Véronique Hannaert(2) & Paul A M Michels(2), (1) ICMB, University of Edinburgh, Edinburgh EH9 3JR, Scotland, and (2) Christian de Duve Institute of Cellular Pathology, Université Catholique de Louvain, B-1200 Brussels, Belgium. 4. Accurate Quantum-Chemical Modeling of Ultra-large Protein Systems. Victor M. Anisimov, Nikolai Anikine, Vladislav Bugaenko, Vladimir Bobrikov,Alexey Andreyev. Quantum Biochemistry Group, Krakow, Poland . 5. PROSCAPE: An E-Science Application for AbInitioProtein Folding using a Physics-based Potential Model D.J. Osguthorpe University of Bath, Claverton Down, Bath, BA2 7AY, UK. 6. MOPED: Astrophysics solutions for Protein Folding Alan Heavens-Institute for Astronomy, Univ. of Edinburgh, Royal Observatory, Blackford Hill,Edinburgh EH9 3HJ,UK 7. Effect of ion binding on the conformational dynamics of calmodulin Yuk Yin Sham, Ruhong Zhou, Frank Suits, and Robert Germain. IBM Research, TJ Watson Research Center, Yorktown Heights, NY 10598 8. Molecular Dynamics study of the Influenza Hemagglutinin fusion peptide. Loredana Vaccaro and Franca Fraternali Division of Mathematical Biology, National Institute for Medical Research Mill Hill, London NW7 1AA, U.K. 9. Thermal Unfolding Simulations of Apo-calmodulin by Leap-Dynamics Jens Kleinjung, Franca Fraternali, Stepphen R. Martin and Peter M. Bayley National Institute for Medical Research, Mill Hill, London NW7 1AA, U.K. 10. Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes and other systems Salomon R. Billeter(+,*), Simon P. Webb(*), Tzvetelin T. Iordanov(*), Pratul K. Agarwal(*), and Sharon Hammes-Schiffer(*) (+) IBM Research, Zurich Research Laboratory, 8803 Rüschlikon, Switzerland (*) Department of Chemistry, Pennsylvania State University, University Park PA 16802, USA 11. The Quantum Biochemical Database Lance M. Westerhoff PennState Chemistry Graduate Researcher & K. Merz Computational Biochemistry Research Group 12. A molecular blueprint of cell cycle control in yeast Lilia Alberghina§, Riccardo Rossi§, Simone Paleari§*, Matteo Barberis§, Luca DiGioia§, Antonio Giorgilli*, Piercarlo Fantucci§ and Marco Vanoni§. §Departments of Biotechnology and Biosciences and of *Mathematics, Università di Milano-Bicocca Milano, Italy. 13. Protein Site Atlas - In Preparation Craig Porter, Gail Bartlett and Janet Thornton EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, CB10 1SD. 14. Database indexing for faster approximate matching of DNA and protein strings Ela Pustulka-Hunt MRC Research Fellow University of Glasgow, Department of Computing Science, 8-17 Lilybank Gardens, Glasgow G12 8QQ, SCOTLAND 15. Two heptamers of Mycobacterium tuberculosis chaperonin 10 self-associate through loop sequences active in bone resorption: a potential cause of spinal tuberculosis Michael M Roberts(a), Alun R Coker(b), Gianluca Fossati(c), Paolo Mascagni(c), Anthony R M Coates(a) and Steve P Wood(b) (a)Department of Medical Microbiology, St George's Hospital Medical School, Cranmer Terrace, London SW17 0RE, England. (b)Division of Biochemistry and Molecular Biology, School of Biological Sciences, University of Southampton, Bassett Crescent East, Southampton SO16 7PX, England. (c)Italfarmaco research Center, Via dei Lavoratori 54, 20092 Cinisello Balsamo, Milan, Italy. 16. Data Mining of the Arabidopsis thaliana Genome using GeneAtlas TM Sunil Patel Accelrys, 230-250 The Quorum, 23 Barnwell Road, Cambridge CB5 8RE. |
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