ArticleMolecules (Basel, Switzerland)2023

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.

Andreas Schöller et al.PubMed ↗Full text ↗Publisher ↗

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