Working group of Analysis of Molecular Structure

Head: Jindřich Hašek, DSc (phone +420-296 809 205, e-mail: hasek@imc.cas.cz)

Research

Metodics

• Experimental determination of macromolecular structures in atomic resolution
• Time resolved macromolecular crystallography at synchrotron sources (sub-nanosecond scale)
• Theoretical determination of macromolecular and supramolecular systems
• Macromolecular dynamics
• Intermolecular interactions
• Structure and function relationships in macromolecular systems

Materials: (Systems currently under investigation)

• Structure and function of biopolymers (Detailed analysis of HIV protease-ligand interactions)
• Design of better inhibitors (AIDS treatment)
• Mutational analysis of the HIV-1 protease
• Structure a function of synthetic polymers in crystalline phase
• Molecular structure of compounds modifying the properties of macromolecular systems

Under the general theme "Mobility and order of macromolecular systems", the following sub-themes have been investigated in 2000: (i) cooperativity of macromolecular self-assembly, particularly electrostatic coupling of complementary polyions; (ii) structural changes and interactions in thermoreversible behavior of synthetic, partly biomimetic macromolecules in water; (iii) mobility and fractional order in hybrid polysiloxane networks and polymer blends; (iv) selective ordering of stereoregular macromolecules and complexes on solid surfaces; (v) mobility and ordering of monomers and polymers formed in micelles of block copolymers; (vi) mobility and ordering in the crystallization of modeling blends; (vii) structure and interactions in the complex formation between HIV protease and inhibitors. Most of these themes have been studied in cooperation with other laboratories of the Institute and laboratories abroad.

Experimental facilities, computers, software:

• X-ray diffractometers Siemens Co. for molecular structure determination
• Equipment for crystallization of biological macromolecules (proteins, peptides)
• Computers: graphical stations SGI O2 R5000 IRIX, Alpha specials 600 MHz LINUX, several PC´s (NT, LINUX)
• Chemical software (Tinker, Dock, Alpha shapes, Molscript, Rasmol, Insight, Discover, etc.)
• Software for macromolecular structure determination (program packages: HKL, CCP4, X-PLOR, O, SHELX, XtalView, etc.)
• Structure databases:
  • Polymers (PolyBase),
  • Proteins (PDB, WPDB),
  • Organics and Organometalics (CCDC),
  • Intermolecular Interactions (Star),
  • HIV Proteases, HIV Mutants, Inhibitors HIV

Position in the Institute: Laboratories no. 301 and 323, phone 96809205, 96809390, fax: 96809410, 6521950

Send your comments to:
hasek@imc.cas.cz
Last update: 14.01.2009