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Keywords: free energy calculations
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Journal:
Bioscience Reports
Biosci Rep (2022) 42 (4): BSR20211406.
Published: 12 April 2022
... from simulation data and highlight recent work characterising the energetics of these interactions using free energy calculations. We describe how improvements in methodologies and computing power will help MD simulations to continue to contribute to this field in the future. Correspondence...
