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Moving Beyond Active-Site Detection: MixMD Applied to Allosteric Systems

Mixed-solvent molecular dynamics (MixMD) is a hotspot-mapping technique that relies on molecular dynamics simulations of proteins in binary solvent mixtures. Previous work on MixMD has established the technique’s effectiveness in capturing binding sites of small organic compounds. In this work, we s...

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Detalles Bibliográficos
Publicado en:J Phys Chem B
Main Authors: Ghanakota, Phani, Carlson, Heather A.
Formato: Artigo
Idioma:Inglês
Publicado: 2016
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC5214548/
https://ncbi.nlm.nih.gov/pubmed/27258368
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.6b03515
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