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Adaptive Landscape Flattening Accelerates Sampling of Alchemical Space in Multisite λ Dynamics
Multisite λ dynamics (MSλD) is a powerful emerging method in free energy calculation that allows prediction of relative free energies for a large set of compounds from very few simulations. Calculating free energy differences between substituents that constitute large volume or flexibility jumps in...
Tallennettuna:
| Julkaisussa: | J Phys Chem B |
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| Päätekijät: | , , , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
2017
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| Aiheet: | |
| Linkit: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5824625/ https://ncbi.nlm.nih.gov/pubmed/28112940 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.6b09656 |
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