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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics


Theoretical study on the stability of insulin within poly-isobutyl cyanoacrylate (PIBCA) nanocapsule

DC Field Value Language Shin, Eunhye ko Joo, Se Hun ko Yeom, Min Sun ko Kwak, Sang Kyu ko 2019-05-14T06:40:17Z - 2019-03-12 ko 2019-07 ko
dc.identifier.citation MOLECULAR SIMULATION, v.45, no.11, pp.896 - 903 ko
dc.identifier.issn 0892-7022 ko
dc.identifier.uri -
dc.description.abstract To study the physical stability of insulin in drug delivery particles, we developed a coarse-grained (CG) model for insulin based on dissipative particle dynamics (DPD). Three insulin modeling schemes were considered: each amino acid as a bead (IM1), each amino acid being separated into one to three beads (IM2), and adding secondary structural information of insulin to IM2 (IM3). The best possible bead-bead interaction parameters were obtained from Hildebrand and Hansen solubility parameters by performing the constant-temperature DPD simulation with insulin models in 20% acetic acid solution. IM3 showed good results in terms of RMSF, RMSD, and A1B30 distance compared to those of all-atom models from the literature. Then, the IM3 model was considered in an oil-filled poly (isobutyl cyanoacrylate) (PIBCA) nanocapsule. Two crucial factors were found that mainly influence the stability of insulin in oil: the PIBCA shell thickness and the amount of ethanol in the oil droplet. An appropriate PIBCA shell thickness is necessary to block the interaction between insulin and water outside, and ethanol could stabilize insulin with its good affinity for both insulin and oil. ko
dc.language 영어 ko
dc.publisher TAYLOR & FRANCIS LTD ko
dc.title Theoretical study on the stability of insulin within poly-isobutyl cyanoacrylate (PIBCA) nanocapsule ko
dc.title.alternative Molecular Simulation ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-85065176881 ko
dc.identifier.wosid 000476928000005 ko
dc.type.rims ART ko
dc.identifier.doi 10.1080/08927022.2019.1609671 ko
dc.identifier.url ko
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