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Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo
Water molecules can be found interacting with the surface and within cavities in proteins. However, water exchange between bulk and buried hydration sites can be slow compared to simulation timescales, thus leading to the inefficient sampling of the locations of water. This can pose problems for fre...
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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7904576/ https://ncbi.nlm.nih.gov/pubmed/32968887 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00344-8 |
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