Does Hamiltonian Replica Exchange via Lambda-Hopping Enhance the Sampling in Alchemical Free Energy Calculations?
In the context of computational drug design, we examine the effectiveness of the enhanced sampling techniques in state-of-the-art free energy calculations based on alchemical molecular dynamics simulations. In a paradigmatic molecule with competition between conformationally restrained E and Z isome...
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| Format: | Artigo |
| Język: | Inglês |
| Wydane: |
MDPI AG
2022-07-01
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| Seria: | Molecules |
| Hasła przedmiotowe: | |
| Dostęp online: | https://www.mdpi.com/1420-3049/27/14/4426 |
| Etykiety: |
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