Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model
Author:
Affiliation:
1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany
Funder
H2020 European Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00016
Reference62 articles.
1. QM/MM Methods for Biomolecular Systems
2. Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
3. Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
4. QM/MM studies of enzymes
5. QM/MM: what have we learned, where are we, and where do we go from here?
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