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Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo
[Image: see text] The sampling problem is one of the most widely studied topics in computational chemistry. While various methods exist for sampling along a set of reaction coordinates, many require system-dependent hyperparameters to achieve maximum efficiency. In this work, we present an alchemica...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9202307/ https://www.ncbi.nlm.nih.gov/pubmed/35588256 http://dx.doi.org/10.1021/acs.jctc.1c01198 |