Preliminary programme
Computing methods in
X-ray and neutron structure analysis
Nové Hrady 2003
Monday 16. 6.
10:00-13.30 Registration
13:30 Introduction
13:45 Institute of physical biology (D. Štys)
14:00 To the memory of Lida Dobiasova (R. Kužel)
L. Dobiášová, R. Kužel, H. Šíchová:
Powder diffraction study of egg-shell microstructure
| 14.30-19.00 |
Z. Šourek, J. Fiala |
|
|
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Jiří Komrska Fakulta strojního inženýrství, VUT Brno |
Fourier methods in diffraction theory and structure analysis |
| přestávka | ||
| Databases,
structure visualization, Internet |
||
| Karel Huml Ústav makromolekulární chemie AV ČR, Praha |
Structure data analysis | |
| Bohdan
Schneider Centrum pro komplexní molekulární systémy, AV ČR Praha |
Use of
structure databases PDB and NDB |
|
| Jindřich
Hašek Ústav makromolekulární chemie, AV ČR Praha |
Structue and function of macromolecular systems (CSD) | |
| Radomír Kužel MFF UK Praha |
PDF-2, ICSD, Crystmet, Pauling file, databases on Internet | |
Michal Hušák |
Review of software for structure visualization |
|
19.00 Dinner
19.30 Instalation of posters, cultural programme
Tuesday 17. 6.
7.30 Breakfeast
|
Powder diffraction, phase analysis |
M. Čerňanský, A. Buchal |
|
|
8.30 |
Radomír
Kužel MFF UK Praha |
Information in powder diffraction pattern and its evaluation |
| Jaroslav Fiala Fakulta strojní, ZČU Plzeň |
Qualitative phase analysis (search-match) | |
| přestávka | ||
| Petr Ondruš Geologický ústav, Praha |
Phase analysis with the use of PDF-2 and PDF-4 databases, channel search-match algorithms | |
| Miroslav Krupka PCS s.r.o, Praha |
New software Philips High Score for phase identification | |
| Jiří
Had VŠCHT Praha |
Comparion of programs XDAL, Diffrac, Eva a X´Pert | |
| Marek Kotrlý Kriminalistický ústav, Praha |
Identification of particles of modern colour pigments by X-ray methods | |
| 10.00-12.30 | Computer room | |
| Schneider, Hašek, Hušák, Císařová |
Databases, structure visualization |
|
12.30 Lunch
| Student
presentations |
R. Kužel, N. Ganev, I. Kutá Smatanová |
|
|
14.00 |
Stanislav
Němeček Nové technologie - výzkumné centrum, Plzeň |
Image analysis in frequency space |
| Jan
Drahokoupil FJFI ČVUT Praha |
Determination of particle size and strain by the Williamson-Hall plot and method of the shape factor | |
| Viktoria
Cherkaska MFF UK, Praha |
X-ray diffraction study of submicrocrystalline materials | |
| Zdeněk
Matěj MFF UK, Praha |
X-ray diffraction line profile analysis | |
| Daniel Šimek FzU AV ČR Praha, MFF UK, Praha |
Reciprocal space map fitting, study of TiB2 films | |
| Milan
Dopita MFF UK, Praha |
XRD diffraction analysis of polycrystalline thin films | |
| Khrystyna
Miliyanchuk MFF UK, Praha |
Structure and properties of f-metal hydrides |
|
19.00 Dinner
20.00 Election of scientific board - results
20.30 Meeting of the scientific board and regional committee of the IUCr
Wednesday 18. 6.
7.30 Breakfeast
| Structure
solution – single crystals |
B. Schneider, P. Řezáčová |
|
|
8.30 |
Václav Petříček, Michal Dušek Fyzikální ústav AV ČR Praha |
Structure solution (sylabus) |
| přestávka | ||
| Jiří
Brynda Ústav molekulární genetiky AV ČR, Praha |
Data reduction -
theory and comparison of programs (XDS, Denzo, Mosflm) |
|
| Tomáš Obšil Přírodovědecká fakulta UK, Praha |
Phase determination: molecular replacement | |
| 11.00-13.00 | Computer room | |
| Ondruš, Krupka, Kužel |
Phase analysis, powder diffraction |
|
13.00 Lunch
Trip
19:00 Dinner
20.00 Poster session
21:00 Assembly of the Czech and Slovak Association
Thursday 19. 6.
7.30 Breakfeast
| Structure determination - powders |
J. Fiala, J. Maixner |
| 8.30 | Radovan Černý University of Geneve, Switzerland |
Structure determination and refinement. Program FOX (sylabus) |
| Stanislav Daniš MFF UK Praha |
Rietveld analysis. Fullprof a GSAS. |
|
| Radomír
Kužel MFF UK Praha |
Real structure -
description Program Maud |
|
| 11.00-13.00 | Computer room | |
| Dušek, Petříček |
Structure solution - single crystals |
12.30 Lunch
| Structure
solution – single crystals, proteins |
J. Hašek, P. Čapková |
|
|
14.00 |
Jiří
Brynda ÚMG AV ČR, Praha |
Methods of experimental phasing (MAD, MIR, SAD) |
| Jitka Vévodová Přírodovědecká fakulta MU, Brno |
Structure refinement of proteins | |
| Jan Ondráček Ústav molekulární genetiky AV ČR Praha |
Structure refinement of proteins from high-resolution diffraction data (SHELX) | |
| Pavlína Řezáčová Ústav molekulární genetiky AV ČR Praha |
Structure analysis of proteins and structure validation (Procheck, Whatchek, SFcheck) | |
| 17.00 | Short contributions | |
| Jiří
Kameníček Přírodovědecká fakulta UP, Olomouc |
Structure of nickel complex with dithiocarbamate and P,P-ligand
with coordinataion number 5. |
|
| 14.00-18.00 | Computer room | |
| Černý, Daniš, Kužel |
Structure refinement from powder diffraction |
|
18.00 Poster session
20.00 Conference dinner
Friday 20. 6.
7.30 Breakfeast
| Modelling, charge densities |
J. Kameníček, V. Petříček |
|
|
8.30 |
Pavla
Čapková Matematicko-fyzikální fakulta UK, Praha |
Combination of modelling, X-ray diffraction and IR spectroscopy in structure analysis of partially ordered structures |
| Bohdan Koudelka Matematicko-fyzikální fakulta UK, Praha |
Supramol – program for structure solution in direct space |
|
| Tereza Skálová Ústav makromolekulární chemie AV ČR, Praha |
Molecular modelling of biomolecules | |
| Miroslav
Šlouf Ústav makromolekulární chemie AV ČR, Praha |
Charge densitites and
topological analysis |
|
| Powder diffraction, real structure |
R. Černý, N. Ganev |
|
| Martin Černík U.S. Steel, Košice |
Texture analysis. Texture of rolled steel sheets | |
| Jiří Marek Fakulta jaderná a fyzikálně inženýrská, ČVUT Praha |
Texture visualization | |
| Marian Čerňanský Fyzikální ústav AV ČR, Praha |
Deconvolution methods | |
| Radomír Kužel MFF UK, Praha |
Line profile analysis | |
| 10.30-13.00 | Počítačová učebna | |
| Brynda, Vévodová, Obšil |
Structure solution - macromolecules (Brynda, Vévodová, Obšil) |
|
13:00 Closing ceremony
13:15 Lunch