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Parameter Choice Matters: Validating Probe Parameters for Use in Mixed-Solvent Simulations
[Image: see text] Probe mapping is a common approach for identifying potential binding sites in structure-based drug design; however, it typically relies on energy minimizations of probes in the gas phase and a static protein structure. The mixed-solvent molecular dynamics (MixMD) approach was recen...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4144759/ https://www.ncbi.nlm.nih.gov/pubmed/25058662 http://dx.doi.org/10.1021/ci400741u |