Journal of chemical information and modeling
Nov 26, 2025
Triggering receptor expressed on myeloid cell 2 (TREM2) is an immunomodulatory receptor that plays a critical role in microglial activation through its association with the adaptor protein DNAX-activation protein 12 (DAP12). Variants in TREM2 have be...
Journal of the American Chemical Society
Nov 23, 2025
The HIV-1 envelope glycoprotein (Env) trimer (gp120/gp41) forms the key functional envelope spike and is the target of neutralizing antibodies. The glycoprotein gp41 component mediates the fusion of viral and host cell membranes. The membrane-interac...
Proceedings of the National Academy of Sciences of the United States of America
Nov 4, 2025
Human neural networks of interconnected neurons have evolved to be remarkably efficient and are capable of learning and memory through the brain's synaptic plasticity, including short-term plasticity (STP), and long-term potentiation (LTP) and depres...
Journal of chemical theory and computation
Sep 10, 2025
Coarse-grained (CG) lipid models enable efficient simulations of large-scale membrane events. However, achieving both speed and atomic-level accuracy remains challenging. Graph neural networks (GNNs) trained on all-atom (AA) simulations can serve as ...
Structure formation of membrane proteins is error-prone and thus requires chaperones that oversee this essential process in cell biology. The ER membrane protein complex (EMC) is well-defined as a transmembrane domain (TMD) insertase. In this study, ...
Journal of chemical theory and computation
Jul 3, 2025
In additive force fields, the charge is a tunable parameter designed to represent average polarization effects through a mean-field average, which could not accurately respond to different environments. The polarizable force field (PFF) offers enhanc...
Methane emissions from livestock contribute to global warming. Seaweeds used as food additive offer a promising emission mitigation strategy because seaweeds are enriched in bromoform─a methanogenesis inhibitor. Therefore, understanding bromoform sto...
Journal of chemical theory and computation
Jun 28, 2024
The optimal interaction of drugs with plasma membranes and membranes of subcellular organelles is a prerequisite for desirable pharmacology. Importantly, for drugs targeting the transmembrane lipid-facing sites of integral membrane proteins, the rela...
Physical chemistry chemical physics : PCCP
Jun 26, 2024
Membrane-disrupting and pore-forming peptides (PFPs) play a substantial role in bionanotechnology and can determine the life and death of cells. The control of chemical and ion transport through cell membranes is essential to maintaining concentratio...
Journal of chemical information and modeling
Jun 24, 2024
Biological membranes play key roles in cellular compartmentalization, structure, and its signaling pathways. At varying temperatures, individual membrane lipids sample from different configurations, a process that frequently leads to higher-order pha...
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