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. Author manuscript; available in PMC: 2022 Jun 24.
Published in final edited form as: J Phys Chem B. 2021 Jun 9;125(24):6513–6521. doi: 10.1021/acs.jpcb.1c03144

Figure 1.

Figure 1.

Representation of the QM region. The triphosphate chain (red and gold) of the ATP along with the magnesium ion and four water molecules were treated quantum mechanically as well.