Optimal Relabeling of Water Molecules and Single-Molecule Entropy Estimation
Estimation of solvent entropy from equilibrium molecular dynamics simulations is a long-standing problem in statistical mechanics. In recent years, methods that estimate entropy using <i>k</i>-th nearest neighbours (kNN) have been applied to internal degrees of freedom in biomolecular si...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-06-01
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| Series: | Biophysica |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2673-4125/1/3/21 |