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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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Foilsithe in:J Phys Chem B
Main Authors: Ghanakota, Phani, Carlson, Heather A.
Formáid: Artigo
Teanga:Inglês
Foilsithe: 2016
Ábhair:
Rochtain Ar Líne: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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