computational-chemistry

The modern pharmaceutical industry is navigating an era of rapid scientific progress, yet it remains constrained by a fundamentally inefficient development pipeline. Bringing a single new drug to market takes an average of 12 years and costs nearly $3 billion.1 Roughly 90% of drug candidates that enter clinical trials fail to achieve regulatory approval,2 often… The post Accelerating drug discove…

Background Safety Data Sheets (SDS) are mandatory documents for every chemical product — solvents, adhesives, industrial gases, cleaning agents. Every manufacturer that supplies a hazardous chemical must provide one. In Japan, the governing standard is JIS Z 7253, which defines 16 sections covering chemical identity, hazard classification, first aid, storage, transport information, and more. The …

Abstract Resource constraints in analytical chemistry education often limit students’ opportunities to practise with advanced instrumentation. This exploratory study investigated third-year undergraduate chemistry students’ perceptions of, and engagement with, a newly developed virtual reality (VR) application—Immersive ChemLab—featuring a digital twin of an Atomic Absorption Spectroscopy (AAS) i…

A new computational tool called MARRVEL-MCP helps researchers move toward genetic diagnoses more efficiently by analyzing and interpreting vast amounts of genetic and biological information using everyday language.

Scientific Reports, Published online: 20 May 2026; doi:10.1038/s41598-026-48010-7 Carbon halogen bond dissociation energy predictions through automated machine learning pipeline

Scientific Reports, Published online: 20 May 2026; doi:10.1038/s41598-026-51045-5 Assessing the effect of composition on the structural, mechanical and thermal stability of high entropy ceramic (TiNbHfTaW)C: density functional theory study

Abstract Excited-state intramolecular proton transfer (ESIPT) plays a pivotal role in governing the photophysical behaviour of benzazole-based fluorophores. However, the synergistic effects of heteroatom identity, substituent electronic properties and solvent polarity remain insufficiently understood. Here, we use density functional theory (DFT) and time-dependent DFT calculations to investigate …

IntroductionThe high risk of suicide among major depressive disorder (MDD) patients, together with its substantial contribution to the global burden of disease, emphasizes the necessity of effective drug evaluation strategies. However, traditional clinical trials for MDD drugs are costly and time-consuming, emphasizing the importance of computational approaches such as QSPR modeling for predictin…

Abstract A guided, stepwise thermodynamic analysis of the ammonia synthesis reaction is presented in the form of a multipart student problem with an accompanying guided computational solution. The activity is designed to strengthen student understanding of chemical potentials ( µ ), Gibbs ( G ), and Helmholtz ( A ) free energies, and their quantitative connection to chemical equilibrium under dif…

We frequently treat Molecularly Imprinted Polymers (MIPs) like magic sponges. We mix monomers, extract the template, and hope for selectivity. In our latest paper, we combined DFT with a Co3O4/TiO2 heterojunction to replace empirical guesswork with quantum-level certainty.

Metal organic frameworks (MOFs) have attracted attention for application of drug delivery because of their ordered porous properties. Optimizing both drug loading capacity and biocompatibility remains a complex challenge for MOFs because these performance indicators depend on nonlinear interactions among structural, compositional, and physicochemical features. In this study, an explainable ensemb…