A noniterative mean‐field QM/MM‐type approach with a linear response approximation toward an efficient free‐energy evaluation
Author:
Affiliation:
1. Nuclear Safety Research CenterJapan Atomic Energy Agency 2‐4 Shirane, Shirakata, Tokai‐mura Ibaraki 319‐1195 Naka‐gun Japan
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25844
Reference84 articles.
1. QUANTUM MECHANICAL METHODS FOR ENZYME KINETICS
2. QM/MM: what have we learned, where are we, and where do we go from here?
3. QM/MM Methods for Biomolecular Systems
4. Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
5. Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combinedab initioQM/MM potential energy surface
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