ArticleThe journal of physical chemistry. B2021
Computational IR Spectroscopy of Insulin Dimer Structure and Conformational Heterogeneity.
Article in The journal of physical chemistry. B, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Multidimensional Infrared Spectroscopy as a Bioanalytical Technique.Chemical reviews · 2026Review
- Enhanced Therapeutic Efficacy of Lispro-Protamine Insulin Via Vanadate and Decavanadate Functionalization in a Type 1 Diabetes Murine Model.Biological trace element research · 2026Article
- Multiscale theoretical study of infrared spectroscopy for the thermal denaturation process of aprotinin.Journal of molecular modeling · 2025Article
- Analysis of the Dynamics of a Complex, Multipathway Reaction: Insulin Dimer Dissociation.The journal of physical chemistry. B · 2024Article
- Progress in Simulation Studies of Insulin Structure and Function.Frontiers in endocrinology · 2022Review
- Resolving Dynamics in the Ensemble: Finding Paths through Intermediate States and Disordered Protein Structures.The journal of physical chemistry. B · 2021Article
- Kinetics of Phenol Escape from the Insulin RThe journal of physical chemistry. B · 2021Article
- Structural Ensemble of the Insulin Monomer.Biochemistry · 2021Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
We have investigated the structure and conformational dynamics of insulin dimer using a Markov state model (MSM) built from extensive unbiased atomistic molecular dynamics simulations and performed infrared spectral simulations of the insulin MSM to describe how structural variation within the dimer can be experimentally resolved. Our model reveals two significant conformations to the dimer: a dominant native state consistent with other experimental structures of the dimer and a twisted state with a structure that appears to reflect a ∼55° clockwise rotation of the native dimer interface. The twisted state primarily influences the contacts involving the C-terminus of insulin's B chain, shifting the registry of its intermolecular hydrogen bonds and reorganizing its side-chain packing. The MSM kinetics predict that these configurations exchange on a 14 μs time scale, largely passing through two Markov states with a solvated dimer interface. Computational amide I spectroscopy of site-specifically
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Registered trials
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