Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

The fragment-based polarizable embedding (PE) model combined with an appropriate electronic structure method constitutes a highly efficient and accurate multiscale approach for computing spectroscopic properties of a central moiety including effects from its molecular environment through an embeddin...

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Veröffentlicht in:	Journal of chemical theory and computation 2019
Hauptverfasser:	Reinholdt, Peter, Kjellgren, Erik Rosendahl, Steinmann, Casper, Olsen, Jógvan Magnus Haugaard
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry: 440 Kjemi: 440 Matematikk og naturvitenskap: 400 Mathematics and natural scienses: 400 Multiskalasimulering / Multiscale modelling Teoretisk kjemi, kvantekjemi: 444 Theoretical chemistry, quantum chemistry: 444 VDP
Online-Zugang:	Volltext
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