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Dummy Atoms in Alchemical Free Energy Calculations
[Image: see text] In calculations of relative free energy differences, the number of atoms of the initial and final states is rarely the same. This necessitates the introduction of dummy atoms. These placeholders interact with the physical system only by bonded energy terms. We investigate the condi...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8280730/ https://www.ncbi.nlm.nih.gov/pubmed/34125525 http://dx.doi.org/10.1021/acs.jctc.0c01328 |