Titlebook: Large-Scale Quantum-Mechanical Enzymology; Greg Lever Book 2015 Springer International Publishing Switzerland 2015 CHOMO-LUMO Gaps.Density

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Validation Studies,A primary method of interest within this dissertation is structural optimisation, comprising both energy minimisation and transition state searching.

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Explaining the Closure of Calculated HOMO-LUMO Gaps in Biomolecular Systems,It is quite alarming that several publications exist in the literature raising serious questions about the applicability of DFT techniques to large-scale systems such as water clusters and proteins [.–.].

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Concluding Remarks,The proof-of-principle investigations reported in this dissertation have demonstrated the ability of large-scale density-functional calculations, combined with molecular mechanics and hybrid quantum/classical approaches, to accurately predict the electronic structure of enzymes and the energetics of their associated catalysed reactions.

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978-3-319-36947-1Springer International Publishing Switzerland 2015

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https://doi.org/10.1007/978-3-319-19351-9CHOMO-LUMO Gaps; Density Functional Calculations for Enzyme Analysis; Energetic structure of biomolecu

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