A flexible implementation of frozen-density embedding for use in multilevel simulations
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Reference61 articles.
1. Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of Its EPR and Mössbauer Parameters
2. Protonation of the Chromophore in the Photoactive Yellow Protein
3. Is the Protein Surrounding the Active Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutathione Peroxidase? An ONIOM Study
4. Frozen Density Functional Free Energy Simulations of Redox Proteins: Computational Studies of the Reduction Potential of Plastocyanin and Rusticyanin
5. The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl−
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