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On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations

✍ Katharina Meier; Walter Thiel; Wilfred F. van Gunsteren 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 975 KB

## Abstract During the past years, the use of combined quantum–classical, QM/MM, methods for the study of complex biomolecular processes, such as enzymatic reactions and photocycles, has increased considerably. The quality of the results obtained from QM/MM calculations is largely dependent on five