ArticleRSC advances2020
Calculating the absolute binding free energy of the insulin dimer in an explicit solvent.
Article in RSC advances, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Absolute binding free energy calculations improve enrichment of actives in virtual compound screening.Scientific reports · 2022Article
- Counteractive Effects of Choline Geranate (CAGE) ILs and Ethanol on Insulin's Stability-A Leap Forward towards Oral Insulin Formulation.Molecules (Basel, Switzerland) · 2022Article
- Progress in Simulation Studies of Insulin Structure and Function.Frontiers in endocrinology · 2022Review
- Insulin Dissociates by Diverse Mechanisms of Coupled Unfolding and Unbinding.The journal of physical chemistry. B · 2020Article
- Thermodynamic Integration in 3n Dimensions without Biases or Alchemy for Protein Interactions.Frontiers in physics · 2020Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Insulin is a significant hormone in the regulation of glucose level in the blood. Its monomers bind to each other to form dimers or hexamers through a complex process. To study the binding of the insulin dimer, we first calculate its absolute binding free energy by the steered molecular dynamics method and the confinement method based on a fictitious thermodynamic cycle. After considering some special correction terms, the final calculated binding free energy at 298 K is -8.97 ± 1.41 kcal mol
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Registered trials
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