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Molecular mechanism, binding free energy, and sequence selectivity of intercalation of doxorubicin and DNA
(2021)
Many drugs interact noncovalently with DNA either by groove binding or intercalation. Intercalation is a key process in drug discovery and biosensor development. Doxorubicin (DOX) is an intercalator drug that treats a wide ...
Structure and Physical Properties of Hydrogrossular Mineral Series
(2015)
, the structure of the series is totally unknown. We used large-scale ab initio modeling to investigate the structures and properties for hydrogrossular series for x = 0, 0.5, 1, 1.5, 2, 2.5, 3. Results indicate that for x > 0 and x < 3, the structures...
Ab Initio Study of Amorphous Zeolitic Imidazolate Framework (A-ZIF) and Pyrophosphate crystals
(2020)
Zeolitic imidazolate frameworks (ZIFs) are a rapidly emerging class of versatile porous material with many potential applications. Here, we report the construction of an amorphous ZIF (a-ZIF) model from a near-perfect ...
Deciphering of packing signal hypothesis in bacterophage RNA recognition by the MS2 capsid protein in virus assembly
(University of Missouri -- Kansas City, 2018)
MS2 is a classical example of a single-stranded RNA virus for which the genomic
RNA plays pivotal roles in the virus assembly process. Multiple dispersed RNA se
quence/structure motifs, packaging signals (PSs) varying ...
Ab initio computational applications of electronic structure and spectroscopic Properties of bulk Crystalline materials
(2013)
representatives in the family of boron-rich compounds. The low energy limit increases with the atomic number of the foreign atoms rising while the upper energy limit remains constant (215eV). Ico-XANES spectra show correlation between XANES and either bond length...
First Principles Method for Complex Cement Structure and High Entropy Alloys
(2021)
The ultimate objective of this dissertation contains two different areas of materials – secondary of Portland cement structure and high entropy alloys (HEAs). Similar concept of the computational method was applied to ...