Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence

It has been demonstrated that the fragmentation scheme of our adjustable density matrix assembler (ADMA) approach for the quantum chemical calculations of very large systems is well-suited to calculate NMR chemical shifts of proteins [Frank et al. Proteins 2011, 79, 2189–2202]. The systematic invest...

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Veröffentlicht in:	Journal of chemical theory and computation 2012-04, Vol.8 (4), p.1480-1492
Hauptverfasser:	Frank, Andrea, Möller, Heiko M, Exner, Thomas E
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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