Evaluating the performance of water models with host–guest force fields in binding enthalpy calculations for cucurbit[7]uril–guest systems
Computational prediction of thermodynamic components with computational methods has become increasingly routine in computer-aided drug design. Although there has been significant recent effort and improvements in the calculation of free energy, the prediction of enthalpy (and entropy) remains undere...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Chemical Society
2021
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