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Molecules2023, 28(10), 4006;https://doi.org/10.3390/molecules28104006

Journal: MoleculesVolume: 28Number: 4006

Article: Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes

Authors:
Andreas Schöller^1,2,
H. Lee Woodcock³ and
Stefan Boresch^1,*

Link: https://www.mdpi.com/1420-3049/28/10/4006

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