Multiple C2 Domains and Transmembrane region Proteins (MCTPs) in plants have been identified as important functional and structural components of plasmodesmata cytoplasmic bridges, which are vital for cell-cell communication. MCTPs are endoplasmic re...
Journal of chemical information and modeling
Jul 14, 2025
Unsupervised machine learning has recently gained much attention in the field of molecular dynamics (MD). Particularly, dimensionality reduction techniques have been regularly employed to analyze large volumes of high-dimensional MD data to gain insi...
Journal of chemical theory and computation
Jul 14, 2025
In this study, we propose a Kernel-PCA model designed to capture structure-function relationships in a protein. This model also enables the ranking of reaction coordinates according to their impact on protein properties. By leveraging machine learnin...
To design safe, selective, and effective new therapies, there must be a deep understanding of the structure and function of the drug target. One of the most difficult problems to solve has been the resolution of discrete conformational states of tran...
Artificial intelligence and machine learning models have been developed to engineer antibodies for specific recognition of antigens. These approaches, however, often focus on the antibody complementarity-determining region (CDR) whilst ignoring the i...
Lactate dehydrogenase A (LDHA) is a promising target for cancer therapy due to its crucial role in aerobic glycolysis. Despite extensive efforts, the structural diversity of LDHA inhibitors remains limited. Here, we utilized machine learning techniqu...
Cyclin-dependent kinase 2 (CDK2) modulates the progression of the cell cycle, and its dysregulation results in unchecked cellular proliferation, establishing it as a pivotal target in oncological therapies. We implemented a comprehensive screening pi...
The increasing global incidence of cancer emphasizes the vital role of machine learning algorithms and artificial intelligence (AI) in identifying novel anticancer targets and developing new drugs. Computational approaches can significantly quicken r...
Microrobots hold substantial potential for precision medicine. However, challenges remain in balancing multifunctional cargo loading with efficient locomotion and in predicting behavior in complex biological environments. Here, we present permanent m...
The impact of various charge mutations on the second osmotic virial coefficient was examined for three model therapeutic monoclonal antibodies (MAbs) at representative formulation pH values by using coarse-grained (CG) molecular modeling. The wild-ty...
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