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Validation of Free Energy Methods in AMBER
Herein we provide high precision validation tests of the latest GPU-accelerated free energy code in AMBER. We demonstrate that consistent free energy results are obtained in both the gas phase and in solution. We first show, in the context of thermodynamic integration (TI), that results are invarian...
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| Vydáno v: | J Chem Inf Model |
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| Hlavní autoři: | , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2020
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7686255/ https://ncbi.nlm.nih.gov/pubmed/32551593 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00285 |
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