mechanistic / dynamical model

The paper identifies a metastable GαS/β-arrestin complex in endosomes that sustains PTH1R signaling and cAMP production, offering new insights for drug development.

This study identifies molecular mechanisms of Quizartinib resistance in FLT3 mutants using molecular dynamics simulations and experimental validation, showing distinct electrostatic and hydrophobic effects of D835Y and F691L mutations.

This study identifies reactive cysteine residues in NLRP3 and shows how their oxidation by ROS affects NLRP3 conformation and inflammasome activation.

This study shows that disrupting the amino acid stress response pathway reduces tumor growth in multiple aggressive cancers by targeting chronic metabolic stress adaptation.

This study identifies GNG2 as an inhibitor of the SMP complex by binding MRAS, disrupting its assembly and inhibiting MAPK signaling.

This study combines live-cell imaging and mathematical modeling to show how cancer cells adapt to stress in spatially confined environments, revealing cooperative and competitive strategies influenced by spatial organization and microenvironment dynamics.

The paper shows that removing tumor-draining lymph nodes does not impair immune checkpoint blockade response, as distant lymph nodes compensate for the loss.

This study investigates how site-specific O-glycans on lacritin influence its structure and multimerization, revealing their role in conformational flexibility and crosslinking residue positioning.

This study shows that pneumolysin, a bacterial toxin, can damage target cell membranes through vesicle fusion rather than pore formation.

This study shows that Psi RNA binding promotes a conformational change in HIV-1 Gag from compact to extended, essential for viral particle assembly, supported by FRET and molecular dynamics simulations.

The paper investigates how different routes to whole-genome duplication (WGD) affect nuclear stability, finding that mitotic slippage uniquely causes nuclear instability.

This study compares the structural features of human and C. elegans alpha2delta subunits to assess gabapentinoid binding site conservation using docking and molecular dynamics simulations.

This study identifies SAA1-TLR4 signaling as a tumor-derived pathway driving muscle wasting in pancreatic cancer, showing that targeting this pathway can preserve muscle mass and improve survival without affecting tumor growth.

The study uses molecular dynamics simulations to show that wild-type hERG fails to conduct K+ and evolves toward an inactivated-like conformation, contrasting with the N629D mutant which maintains conductivity.

This study evaluates catechins as inhibitors of Dengue virus NS3 helicase using biochemical assays and computational simulations, identifying EGCG and ECG as potent inhibitors with low Ki values.

The paper develops a mechanistic replicator model to link vaginal microbiota composition to Nugent scores and predict bacterial vaginosis with high accuracy.

This study uses molecular dynamics simulations to analyze how glycosylation affects the free energy landscape of HCA IX's catalytic domain in monomeric and dimeric forms, revealing increased landscape complexity with glycosylation.

This study demonstrates lipid-coated quantum dots with tunable surface charge that enhance membrane interactions and labeling density in HEK293 cells, supported by molecular dynamics simulations.

The paper models SARS-CoV-2 replication dynamics in human cells, identifies key bottlenecks, and evaluates antiviral drug effects using mathematical modeling and experimental data.

This study shows that inhibiting KDM5A/B enhances antitumor innate immune responses and induces KSHV lytic reactivation in KSHV-positive B-cell lymphomas.

This study uses cryo-EM and computational methods to model the structure of HPV16 L2 protein within the capsid, revealing its conformational flexibility and positioning for virus entry.

The paper investigates how condensate material properties affect exopher cargo selection in neurons, finding that gel-like condensates are more efficiently recruited than liquid-like ones.

This study shows the 8S caveolin complex generates positive membrane curvature through a conical shape, with cholesterol affecting curvature via stress relief rather than direct binding.

This study identifies SPINK1 as a regulator of epigenomic states and stemness in PDAC through its interaction with COL18A1 and endostatin release.

The paper identifies small-molecule and peptide inhibitors of NDST1 as potential substrate-reduction therapies for MPS IIIC using computational screening and molecular dynamics.

The paper develops a reduced mechanobiological framework linking hemodynamic shear to mechanosensitive calcium entry in platelets, identifying a conditioning-test protocol to distinguish memory effects from other priming mechanisms.

The paper defines the MxA-Thogotovirus nucleoprotein interface using structural modeling and experimental validation, revealing key residues involved in restriction and escape.

This study identifies the flexible N-terminal domain of Sorcin as a critical regulator that enhances Ca2+ responsiveness by stabilizing its active conformation through dynamic contacts.

This study identifies a stress-lipid kinase axis in NEPC driven by PIKfyve, revealing a synthetic vulnerability between PIKfyve and FASN that can be exploited for therapeutic targeting.

This study identifies an O-GlcNAc modification on PKM2 that promotes PDAC progression through the ARNT-CDC27-AKT pathway by enhancing aerobic glycolysis.