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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...

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Autors principals: Lexa, Katrina W., Goh, Garrett B., Carlson, Heather A.
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2014
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC4144759/
https://ncbi.nlm.nih.gov/pubmed/25058662
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci400741u
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