Model enzyme-inhibitor complexes in order to understand molecular properties of wide and mutant types with the final goals to design and synthesis new and more potent inhibitors, focused to Influenza virus A, subtype H5N1, at the three targets:
" Hemagglutinin (H5): seek for mechanism to prevent virus from fusion with host cell,
" M2 Protein Channel: seek for inhibitors to prevent virus from attachment to host cell,
" Neuraminidase (N1): seek for inhibitors to prevent virus from releasing the attached progeny using Structure based drug design and In Silico screening from Natural Products and commercial drug database.
2.2 Molecular Design of Nanomaterials: Zeolite, MOF & Carbon Nanotube
Investigate diffusion and adsorption of guest molecules in zeolites, metal organic frameworks and carbon nanotube, aimed to their applications as catalysis, gas storage and drug release.
2.3 Methodological Development
Examine, implement and develop new and effective methods in order to make the fullest use of the available computer facilities.
2.4. Human Resource Development
Organize annual meeting and summer school to promote and encourage young generation to practice and learn more detailed basic and new knowledge from senior researchers in the field of theoretical chemistry.
