Fragment Molecular Orbital Method Applied to ... - ACS Publications


Mar 7, 2016 - The fragment molecular orbital (FMO) quantum-mechanical (QM) method provides a complete list of the interactions formed between the liga...
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Mar 7, 2016 - According to the FMO calculations, 3i (Figure 7B) and 3k (Figure 7C) display the same interactions as the parent 3g, but additional contacts are also evident. .... In case of 2c–q (Table S2), the in-house kinase structure was replaced

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The fragment molecular orbital method (FMO) has been used with a large number of wave functions for single-point calculations, and its high accuracy in ...

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Mar 1, 2010 - method, for calculating nuclear magnetic resonance (NMR) chemical shifts ... density based on electrostatic potential obtained from FMO calculations, the NMR calculations ... The first are ab initio methods dealing with gauge-.

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