Poster Topic 03 Computers in Analysis, Molecular Modelling and Molecular Design
3.1. Programs for Refinement and Analysis
Y. Zhou, Y. Zhou, M. Yao, I. Tanaka Lafire: a Software for Automatic Protein Structure Refinement Board:9 (25 August) Download Abstract B. Hinrichsen, R. E. Dinnebier, M. Jansen Powder3D: Towards Automatic Image Plate Analysis Board:10 (25 August) Download Abstract J. Ondracek HipHop. A Novel Refinement Method for Protein Structures Board:11 (25 August) Download Abstract V. Piskarov, J. Wagner, R. Hempelmann Deconvolution of X-ray Diffraction Profile by Using the Regularization Technique Board:12 (25 August) Download Abstract S. Pantos, D. J. Watkin, R. I. Cooper Faster Least-Squares Refinement of Larger Molecules Using the Program CRYSTALS Board:13 (25 August) Download Abstract A. Guagliardi, A. Cervellino, C. Giannini, M. Ladisa, D. Zanchet Whole Powder Pattern Fitting Methods Focused on Nanocrystalline Materials Board:14 (25 August) Download Abstract H. Puschmann, L. Bourhis Automatic Element Assignment and Model Completion for Small Molecule Structures Board:15 (25 August) Download Abstract M. Gutmann SXD2001 - a Program for Treating Data from TOF Neutron Single-crystal Diffraction Board:16 (25 August) Download Abstract T. Degen, D. Götz Phase Mixture Detection by Fuzzy Clustering of X-ray Powder Diffraction Data Board:17 (25 August) Download Abstract
3.2. Atomic Displacement Analyses and Variable Temperature Analyses
D. M. S. Martins, C. A. Morrison, C. R. Pulham, C. C. Wilson Combined Experimental and Theoretical Studies of Solid State Proton Migration. Board:17 (24 August) Download Abstract
3.3. Graphics and Virtual Reality
J. Gonzalez-Platas, J. Rodriguez-Carvajal EdMol: a Graphical Molecular Editor Board:18 (25 August) Download Abstract M. Kroeker, B. H. Toby, L. W. Finger DRAWxtl 5.1 - A Multi-Platform Computer Program to Display Crystal Structures Board:19 (25 August) Download Abstract
3.4. Rational Drug Design
T. Peat, J. Christopher, K. Schmidt AFITT- Working with Good Chemistry Board:24 (30 August) Download Abstract A. S. Araujo, E. E. Castellano Molecular Dynamics Simulations of Tetramethylketone p-tert-butyl Calix[4]arene Board:25 (30 August) Download Abstract S. Godinho, L. A. Eriksson Structural Properties of Pt-based Anti-cancer Drugs; Computational Studies Board:26 (30 August) Download Abstract
3.5. Materials Design
I. Yarovsky, D. Henry, E. Evans Effect of Nanoscale Surface Modification on Interfacial Adhesion: a Theoretical Modelling Study Board:18 (24 August) Download Abstract T. Timofeeva, B. B. Averkiev, T. L. Kinnibrugh, M. Y. Antipin Modeling of Crystal Structures of Materials: Which Goals Can Be Achieved? Board:19 (24 August) Download Abstract L. Lykke, J. Sofo, B. B. Iversen, G. K. H. Madsen A Global Search for the Optimal Bandstructure for Thermoelectric Applications Board:20 (24 August) Download Abstract
3.6. Structure Simulations: Inorganic Crystals
T. Petrova, V. S. Uruosv, N. N. Eremin Computer Modeling of Local Structure and Properties of Oxide Solid Solutions with NaCl Type Structure. Board:21 (24 August) Download Abstract R. Dovesi, R. Orlando, F. Pascale, J. Torres The Vibrational Properties of Katoite Ca3Al2[(OH)4]3: a Periodic Ab-initio Study Board:22 (24 August) Download Abstract
3.7. Structure Simulations: Protein Folding Studies
V. Pletnev, J. Thomas, W. Duax 3d Model of Ternary Complex of Human 3β-HSD type I. Rational Mutagenesis. Board:6 (29 August) Download Abstract M. Kuty, P. Palencar, F. Vacha Force Field Parameters for the Photosystem II Reaction Center Board:7 (29 August) Download Abstract
3.8. Map Fitting and Modification
D. Turk MAIN 2004: Model Building beyond 100 Residues per Minute. Board:8 (29 August) Download Abstract D. Risal Automated de novo Electron Density Map Tracing for the Structural Genomics Era Board:9 (29 August) Download Abstract
3.9. Image Reconstruction
3.10. Homology Modelling, Structural Families and Doc
R. Rathore, T. Narasimhamurhty Elucidation of Structural Models of Formyl Peptide Receptors, FPR & FPR2, and Identification of Features, Responsible for their Differential Ligand-Binding Affinities Board:10 (29 August) Download Abstract I. Caracelli, J. Zukerman-Schpector, C. A. Brandt Structural and Docking Studies of β-lapachone Derivatives Board:11 (29 August) Download Abstract A. Moutran, A. Balan, C. S. Perez, L. C. S. Ferreira, R. C. C. Ferreira, G. Neshich Homology Modeling of Xanthomonas Citri Molybdate-binding Protein Board:12 (29 August) Download Abstract A. Seal, M. Dey, T. Chatterjee Specificities of Binding of Different Inhibitors of Cathepsins Board:13 (29 August) Download Abstract
3.11. Use Of Genetic Algorithms and Other Optimisation Methods
Z. Otwinowski, D. Borek, W. Minor Multi-component Analysis of Raw Diffraction Data Board:14 (29 August) Download Abstract
3.12. No sub theme
I. Baburin Sizes of Molecules in Organic Crystals: the Voronoi-Dirichlet Approach Board:20 (25 August) Download Abstract F. White, P. Tasker, S. Parsons, S. Harris The Rational Design of Molecules for Use as Friction Modifiers Board:21 (25 August) Download Abstract R. Pai, J. Sacchettini, T. Ioerger Identifying NCS: a Pattern Recognition Approach Board:22 (25 August) Download Abstract Y. Tsuchiya, K. Kinoshita, H. Nakamura Structural Classification and Analysis of Homo Oligomer Interfaces of Proteins Board:23 (25 August) Download Abstract M. Zehnder, I. Vartaniants, E. Weckert Monte-Carlo Simulations of Radiation Damage Produced in Protein Crystals Board:24 (25 August) Download Abstract A. Pähler, N. Ito, R. Yamashita, A. Yoshihara, H. Nakamura Visualization of Structural Information with xPSSS Board:25 (25 August) Download Abstract E. Germaneau, C. B. Pinheiro, G. Chapuis Monte-Carlo Simulation of the Incommensurate Structure of 4,4'-azoxyphenetole Board:26 (25 August) Download Abstract
This is an archive of the official website for the IUCrXX Congress at Florence in 2005. Some images and text may be missing and some links no longer work.
