Academic Achievements
At Divamics, we believe in advancing science to create better therapies.
Explore our scientific contributions, from groundbreaking research to key collaborations, that are
shaping the future of drug discovery.
Theoretical studies of arbutin, glutathione, and sea cucumber extracts as inhibitors of tyrosinase
2025-09-25 10:00:00
Tyrosinase is a crucial enzyme targeted for the development of various skin-whitening agents due to its role in regulating key steps in melanin production. Despite the significance of human tyrosinase (hTYR), its crystal structure remains unresolved, hindering the development of specific inhibitors. Researchers frequently use mushroom tyrosinase (mTYR) to evaluate the inhibition capabilities of compounds, but the structural differences between hTYR and mTYR present considerable challenges in acc
Systematic functional screening of switchable aptamer beacon probes
2025-09-18 10:00:00
Immunoassays using affinity binders such as antibodies and aptamers are crucial for molecular biology. However, the advancement of analytical methods based on these affinity probes is often hampered by complex operational steps that can introduce errors, particularly in intricate environments such as intracellular settings and microfluidic systems. There is growing interest in developing molecular probes for wash-free assays that activate signals upon target detection. Here we report a systemati
Discovery of BGM1812, a Novel Dual Amylin and Calcitonin Receptor Agonist for Obesity Treatment
2025-07-03 10:00:00
Parallel activation of the calcitonin receptor (CTR) and amylin receptor (AMYR) is considered a more effective weight-loss strategy. Although the novel dual amylin and calcitonin receptor agonist (DACRA), petrelintide, is currently undergoing phase II clinical trials, its agonistic activity remains insufficient compared with natural agonists. Further optimization of the agonistic capabilities of petrelintide is an attractive strategy for developing DACRAs. Due to the lack of structure–activity r
Accommodating Statistical and Physics-Based Computational Protocols for Molecular Glue Model and Eva
2025-06-10 10:00:00
Molecular glues (MGs) offer a promising strategy for modulating protein–protein interactions (PPIs) by inducing novel intermolecular contacts or stabilizing existing ones. However, despite cryo-electron microscopy and related techniques providing high-resolution structural models, their substantial resource requirements─including specialized equipment, expertise, and processing time─often restrict their application in the rational design of similar MGs. Recognizing the diverse mechanisms of MG a
DihedralsDiff: A Diffusion Conformation Generation Model That Unifies Local and Global Molecular Str
2025-05-20 10:00:00
Significant advancements have been made in utilizing artificial intelligence to learn to generate molecular conformations, which has greatly facilitated the discovery of drug molecules. In particular, the rapid development of diffusion models has led to major progress in the field of molecular generation. However, existing molecular diffusion generative models often treat atoms within a molecule as independent entities, neglecting the interactions between atoms and the local structure of the mol
Systematic evolution of functional oligonucleotides for targeted protein degradation
2025-02-04 10:00:00
Aptamer technology has shown promise in delivering FDA-approved therapeutics that block specific targets; it has also demonstrated potential as warheads for targeting proteins of interest in the design of targeted protein degraders. However, its potential has not been fully explored given the lack of a functional evolution platform. Rather than selecting affinity binders by using traditional in vitro selection methods, a functional evolution platform can directly identify “functional” aptamers t
Molecular dynamics-guided optimization of BGM0504 enhances dual-target agonism for combating diabete
2024-07-19 10:00:00
The dual activation of glucagon-like peptide-1 receptor (GLP-1R) and glucose-dependent insulinotropic polypeptide receptor (GIPR) has emerged as a promising therapeutic strategy for managing type 2 diabetes and obesity. Tirzepatide, a dual agonist peptide, has exhibited superior clinical efficacy in glycemic and weight control compared to selective GLP-1R agonists. Nevertheless, the structural basis of Tirzepatide's extended half-life, attributed to an acylation side chain on the parent peptide,
Molecular Insights on the Conformational Transitions and Activity Regulation of the c-Met Kinase Ind
2023-06-26 10:00:00
The tyrosine-protein kinase Met (c-Met) is an important signaling molecule involved in cellular growth and division. The dysregulation of c-Met may induce many fatal diseases, including non-small cell lung cancer, gastrointestinal cancers, hepatocellular carcinoma, etc. The activation of the c-Met kinase is dominant by the structure and dynamics of many important functional motifs, which are regulated by adenosine triphosphate (ATP) binding. c-Met inhibitors bind to the ATP-binding site or the a
Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein–Ligand
2022-10-25 10:00:00
Fast and accurate biomolecular free energy estimation has been a significant interest for decades, and with recent advances in computer hardware, interest in new method development in this field has even grown. Thorough configurational state sampling using molecular dynamics (MD) simulations has long been applied to the estimation of the free energy change corresponding to the receptor–ligand complexing process. However, performing large-scale simulation is still a computational burden for the h
The Conformational Transition Pathways and Hidden Intermediates in DFG-Flip Process of c-Met Kinase
2022-07-18 10:00:00
Protein kinases intrinsically translate their conformations between active and inactive states, which is key to their enzymatic activities. The conformational flipping of the three-residue conservative motif, Asp-Phe-Gly (DFG), is crucial for many kinases’ biological functions. Obtaining a detailed demonstration of the DFG flipping process and its corresponding dynamical and thermodynamical features could broaden our understanding of kinases’ conformation-activity relationship. In this study, we
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