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Articles 1 - 3 of 3
Full-Text Articles in Computational Chemistry
Multiscale Molecular Modeling Studies Of The Dynamics And Catalytic Mechanisms Of Iron(Ii)- And Zinc(Ii)-Dependent Metalloenzymes, Sodiq O. Waheed
Multiscale Molecular Modeling Studies Of The Dynamics And Catalytic Mechanisms Of Iron(Ii)- And Zinc(Ii)-Dependent Metalloenzymes, Sodiq O. Waheed
Dissertations, Master's Theses and Master's Reports
Enzymes are biological systems that aid in specific biochemical reactions. They lower the reaction barrier, thus speeding up the reaction rate. A detailed knowledge of enzymes will not be achievable without computational modeling as it offers insight into atomistic details and catalytic species, which are crucial to designing enzyme-specific inhibitors and impossible to gain experimentally. This dissertation employs advanced multiscale computational approaches to study the dynamics and reaction mechanisms of non-heme Fe(II) and 2-oxoglutarate (2OG) dependent oxygenases, including AlkB, AlkBH2, TET2, and KDM4E, involved in DNA and histone demethylation. It also focuses on Zn(II) dependent matrix metalloproteinase-1 (MMP-1), which helps …
Molecular Dynamics Modeling Of Polymers For Aerospace Composites, Swapnil Sambhaji Bamane
Molecular Dynamics Modeling Of Polymers For Aerospace Composites, Swapnil Sambhaji Bamane
Dissertations, Master's Theses and Master's Reports
Polymer matrix composite materials are widely used as structural materials in aerospace and aeronautical vehicles. Resin/reinforcement wetting and the effect of polymerization on the thermo-mechanical properties of the resin are key parameters in the manufacturing of aerospace composite materials. Determining the contact angle between combinations of liquid resin and reinforcement surfaces is a common method for quantifying wettability. It is challenging to determine contact angle values experimentally of high-performance resins on CNT materials such as CNT, graphene, bundles or yarns, and BNNT surfaces. It is also experimentally difficult to determine the effect of polymerization reaction on material properties of a …
Predicting The Reactivities And Reaction Mechanisms Of Photochemically Produced Reactive Intermediates, Benjamin Barrios Cerda
Predicting The Reactivities And Reaction Mechanisms Of Photochemically Produced Reactive Intermediates, Benjamin Barrios Cerda
Dissertations, Master's Theses and Master's Reports
Photochemically produced reactive intermediates (PPRIs) such as the hydroxyl radical, carbonate radical (CO3•-) singlet oxygen (1O2) and triplet state of chromophoric dissolved organic matter (3CDOM*) are formed in sunlit natural waters upon photoexcitation of chromophoric dissolved organic matter (CDOM). PPRIs react with the organic compounds involved in key environmental processes, resulting in transformation products of smaller molecular weight than their parent compounds. Photochemical transformation of these key water constituents due to their reactions with PPRIs may pose potential effects on human and aquatic ecosystems. Consequently, there is a need …