Quantum Chemical Studies on Enzymatic Reaction Mechanisms
نویسندگان
چکیده
منابع مشابه
[Quantum chemical studies on enzymatic reaction mechanisms].
Computer modeling of enzymes is a valuable complement to experiments. Quantum chemical studies of enzymatic reactions can provide a detailed description of the reaction mechanism and elucidate the roles of various residues in the active site. Different reaction pathways can be analyzed, and their feasibility be established based on calculated energy barriers. In the present thesis, density func...
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Quaternary ammonium compounds (QACS) are employed both as disinfectants for manual processing lines and surfaces in the food industry, and in human medicine area. QACS also cause cell death by protein denaturation . One of the QAC is cetyl trimethyl ammonium bromide (CTAB) that appears to rapture the cell membrane. The primary site of action of CTAB has been suggested to be the lipid components...
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This section describes the research efforts and progress made for the implementation and performance of the quantum mechanical reactive scattering application (3D-REACT) across CASA heterogeneous computer environments with nodes that can reside at geographically different locations. This is a scientifically and technically important application. The formalism uses a symmetrized hyperspherical c...
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With rapid recent advances in quantum technology, we are close to the threshold of quantum devices whose computational powers can exceed those of classical supercomputers. Here, we show that a quantum computer can be used to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum compu...
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........................................................................................................................ 5 Abbreviations ............................................................................................................. 11 Amino acid abbreviations .......................................................................................... 12 Chapter
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ژورنال
عنوان ژورنال: YAKUGAKU ZASSHI
سال: 1982
ISSN: 0031-6903,1347-5231
DOI: 10.1248/yakushi1947.102.6_503