Computing ionization free energies of indicator dyes in micelles with fast growth alchemical transformation
The problem of calculating free energy change in a process using molecular dynamic simulation has wide practical application, but is non-trivial. The developed methods are classified into equilibrium and non-equilibrium ones. In general, equilibrium methods have lower systematic error but require lo...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
V. N. Karazin Kharkiv National University
2024-06-01
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| Series: | Вісник Харківського національного університету: Серія xімія |
| Subjects: | |
| Online Access: | https://periodicals.karazin.ua/chemistry/article/view/24533 |
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