CMSP Seminar (Atomistic Simulation Webinar Series): Getting Molecular from Nepal to Palestine
Starts 29 Jun 2022 10:00
Ends 29 Jun 2022 12:00
Central European Time
Luigi Stasi Seminar Room (Leonardo Building) + Zoom
Narayan Prasad Adhikari (Central Department of Physics Tribhuvan University Kathmandu)
Hala Jarallah El-Khozondar (Electrical Engineering and Smart Systems Department, Islamic University of Gaza)
O6-alkylguanine-DNA alkyltransferase (AGT) is considered a demethylation agent of the methylated DNA. We model two catalytic states of AGT-DNA interactions and an AGT-DNA covalent complex and explore structural features using molecular dynamics (MD) simulations. The umbrella sampling method is used to investigate the changes in the free energy of the interactions in two different AGT-DNA catalytic states, one with methylated GUA in DNA and the other with methylated CYS145 in AGT. These non-covalent complexes represent the pre- and post-repair complexes. Therefore, our study encompasses the process of recognition, complex formation, and separation of the AGT and the damaged (methylated) DNA base. The use of parameters for the amino acid and nucleotide modifications and for the protein-DNA covalent bond will allow investigations of the DNA repair mechanism. Further, we discuss the binding mechanism of SARS/SARS-CoV 2 spike protein with human protein.
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Nanomaterials have distinctive optical, mechanical, electrical, and magnetic properties. Thus, they have salient applications including but not limited to sensors, solar cells, optoelectronic devices. In particular, the sensor and solar cell technologies have high leap in the technology world due to the use of nanotechnology and nanomaterials.
In this talk, I will give a preview about nanomaterials and a specific type of nanomaterials named metamaterials (MTM). MTMs is a man-made material with parameters can be tuned easily to fit certain application. Various classes of MTM are defined both experimentally as well as theoretically based on either wavelength region or design of metamaterial atoms.
I will focus in this talk on fabrication of sensors and solar cells with different structures consists of multilayers. The proposed structures are made of variant type of materials including nanomaterials to enhance their working efficiencies.