pISSN : 1017-2548 / eISSN : 2234-8530
About JKCS
Journal of the Korean Chemical Society has been published since 1949 as the official research journal of the Korean Chemical Society. It is now published bimonthly.
Journal of the Korean Chemical Society accepts creative research papers in all fields of pure and applied chemistry including chemical education written by in Korean and English. All submitted manuscripts are peer-reviewed.
- Physical Chemistry
- Inorganic Chemistry
- Analytical Chemistry
- Organic Chemistry
- Biochemistry
- Macromolecular Chemistry
- Industrial Chemistry
- Materials Chemistry
- Chemical Education
Latest Publication (Vol. 69, No. 4, Aug. 2025)
Investigating Chemical Interpretability in Graph Neural Networks via Atom-wise Shapley Additive Explanations
Hyeonsu Je JaeHun Kim Yeonjoon Kim
The rapid advancement of machine learning (ML) has revolutionized molecular property predictions with achieving remarkable accuracy. However, their black-box nature limits interpretability, making it challenging for chemists to
extract scientific insights and validate predictions against established chemical principles. To address this, Shapley Additive Explanations (SHAP) have been widely adopted, yet their application to graph neural networks (GNNs) remains challenging. Here, we develop a modified SHAP strategy to extract atom-wise contribution values from GNN predictions. We apply this approach to GNN models predicting fuel reactivity (cetane number) and Gibbs free energy of solvation. Our method provides chemically meaningful interpretations, aligning SHAP-derived descriptors with known chemical knowledge, including fuel's reactivity and solvation effects. The results demonstrate that atom-wise SHAP explanations offer valuable insights into molecular properties without requiring expensive quantum-mechanical calculations, enhancing the interpretability of ML-driven chemical predictions.
Impact of the S20G Mutation on the Structural and Aggregation Properties of hIAPP Monomers
Chuanbo Wang Pengfei Li Xin Pu Baotao Kang
Type 2 diabetes (T2D), the predominant form of diabetes (>90% of cases), is characterized by human islet amyloid polypeptide (hIAPP) amyloid deposits resulting from protein misfolding. The serine-to-glycine mutation at position 20 (S20G) in hIAPP is associated with T2D in certain populations, yet its molecular impact on conformation and aggregation remains poorly understood. This study employs replica-exchange molecular dynamics (REMD) simulations to investigate how the S20G mutation, combined with histidine behaviors (tautomerism and protonation), influences hIAPP monomer structural and aggregation properties. We analyzed clustering, secondary structure, hydrogen bonds, and contact maps across three histidine states: hIAPP(ε), hIAPP(δ), and hIAPP(p). Our findings reveal distinct conformational tendencies, providing novel insights into the mechanisms underlying hIAPP misfolding in T2D.
Nanoparticles as Drug Delivery Systems
Bongrae Cho
Two different hollow porous inorganic polymers, SiO nanoparticle and TiO nanoparticle were produced to examine their possibility as delivery systems of two peptide drugs, glucagon-like peptide-1 (Glp-1) and enfuvirtide (ENF) in
this work. Specifically, their encapsulation in hollow porous silica nanoparticles (HPSNs) and their release from HPSNs were investigated. HPSNs are capable of loading Glp-1 and ENF and they are released from HPSNs by roughly 10%. Our results represent that HPSNs are promising candidates for preservation of Glp-1 and ENF from biodegradability and for their long time release. And how much hollow porous nanoparticles (HPNs) affect the hair growth of minoxidil was also investigated. It appears that both HPSNs and hollow porous TiO nanoparticles enhance the hair growth effect of minoxidil.
The Effects of an Argument-based Collaborative Information Analysis Activities on Middle School Students’ Judgments of Scientific Information Credibility
Minji Ju Dojun Jung Jeonghee Nam
This study was aimed to investigate the characteristics of middle school students' judgment on the credibility of scientific information and the effect of argument-based collaborative information analysis activities on these judgments. For this purpose, based on previous studies on information evaluation and argument, a seven-session argument-based collaborative information analysis program was developed and applied to third-year middle school students in a metropolitan city. An analysis framework for assessing scientific information credibility was also developed to analyze the characteristics of scientific information credibility judgments. As a result, before participating in argument-based collaborative information analysis activities, middle school students mainly judged the authenticity of scientific information or evaluated the credibility of scientific information based on personal experiences and beliefs. Furthermore, they showed a low tendency to critically understand the intentions of information producers. On the other hand, as the experience with argument-based collaborative information analysis activities increased, middle school students tended to critically analyze scientific information, and the credibility of scientific information was judged on specific evidences considering the characteristics of various elements constituting scientific information.
ISSN(Print) 1017-2548
ISSN(Online) 2234-8530
