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Multiscale Monte Carlo Sampling of Protein Sidechains: Application to Binding Pocket Flexibility
We present a Monte Carlo sidechain sampling procedure and apply it to assessing the flexibility of protein binding pockets. We implemented a multiple “time step” Monte Carlo algorithm to optimize sidechain sampling with a surface generalized Born implicit solvent model. In this approach, certain for...
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| Hlavní autoři: | , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2008
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2612633/ https://ncbi.nlm.nih.gov/pubmed/19119325 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct700334a |
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