Upcoming Seminars
We would like to announce two seminars given by Prof. Mai Suan Li (Poland) and Dr. Trinh Thanh Thuat (Norway) next week. Please see below for detail.
Wednesday, June 22nd, 2016
Protein Aggregation and Related Diseases
Mai Suan Li1,2, Professor of Physics
1Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, Warsaw, Poland
2 Instiute for Computational Science and Technology at Ho Chi Minh City, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, HCM city, Vietnam
Time: 10:00AM, June 22nd, 2016 (Wednesday) <====== Newly updated time
Place: Meeting Room, Center for Innovative Materials and Architectures
Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City
Abstract:
Protein aggregation is presumably associated with a large group of major human diseases including Alzheimer’s disease (AD), prion disorders, type 2 diabetes etc. Therefore, understanding the key factors that control this process is important not only for basic research but also for drug design for relevant diseases. The fibrillogenesis of polypeptide chains depends on their intrinsic properties as well as on external conditions. Using coarse grained and all-atom models we show that fibril formation times are strongly correlated with hydrophobicity, charges and population of the so called fibril-prone conformation N* in monomer state. The higher is the N* population the faster is the fibril elongation and this dependence may be described by a single exponential function. Our results open up a new way to understand the propensity of biomolecules to aggregation at monomer level.
We will discuss the ways of blocking aggregation and destroying fibers of amyloid beta peptides the self-assembly of which is believed to be the main cause of AD. Through in silico and in vitro experiments small molecules from large data bases and short peptides have been obtained as potential candidates for treating AD due to their strong binding to amyloid beta aggregates. Picosecond dissociation of amyloid fibrils with infrared laser will be discussed. Nonequilibrium simulation studies show that the fibril is destroyed due to the strong resonance between its amide I vibrational modes and the laser field, not just the deposited infrared thermal energy.
$11. J. Nasica-Labouze, M. S. Li et al, Chem Rev 115, 3518-3563 (2015)
$12. M.S. Li, N.T Co, , G. Reddy, C-K Hu and D. Thirumalai, Phys. Rev. Lett. 105, 218101 (2010)
$13. P. M. Truong, M.H. Viet, P.H. Nguyen, C. K. Hu, and M.S. Li, J. Phys. Chem. B 118, 8972 (2014)
$14. P.D.Q. Huy and M.S. Li, Phys. Chem. 16, 20030-20040 (2014)
$15. M. H. Viet, C-Y. Chen, C-K. Hu, Y-R. Chen, and M.S. Li, Plos One 8(11), e79151 (2013)
$16. M.H. Viet, S.T. Ngo, N.S. Lam , and M.S. Li, J. Phys. Chem. B 115, 7433 (2011)
$17. M.H. Viet, K. Siposova, Z. Bednarikova, A. Antosova, T.T. Nguyen, Z. Gazova, and M.S. Li, J. Phys. Chem. B 119, 5145 (2015).
F
F Friday, June 24th, 2016
A Adsorption and separation of gas mixture CO2, CH4, N2 in UTSA-16 MOF by computer simulation
N Trinh Thanh Thuat1, Ph.D.; Sondre Schnell2, Professor
1 1Department of Chemistry, Norwegian University of Science and Technology
2 2Department of Chemistry and Materials Technology, Norwegian University of Science and Technology
Time: 10:00AM, June 24th, 2016 (Friday)
P Place: Meeting Room, Center for Innovative Materials and Architectures
Quarter 6, Linh Trung Ward, Thu Duc District, Ho Chi Minh City
Abstract:
UTSA-16 is one of a promising MOF material for CO2 capture. In this talk, we present Grand Canonical Monte Carlo (GCMC) simulations of gas adsorption in UTSA-16. The important of partial charge model of MOF will be highlighted. The simulated adsorption isotherm in excellent agreement with experimental data. CO2 separation from mixture of CH4 and N2 will also be addressed in the talk. this talk will open a possible collaboration with Center for Innovative Materials and Architectures on combining experimental and computer simulation for gas adsorption and separation of MOF material.
