mechanistic / dynamical model

This study investigates how glycosylation affects the conformational behavior of sarcoglycans and their heterotrimer, revealing structural changes that impact complex stability and muscular dystrophy.

This study identifies FDA-approved drugs that inhibit LuxS in Fusobacterium nucleatum using virtual screening and molecular dynamics, offering potential anti-quorum sensing agents for CRC treatment.

This paper develops a mathematical model to explain reversible T cell exhaustion and its response to PD-1 blockade, identifying latent epigenetic states that govern therapeutic outcomes.

The paper identifies loop motifs in Myosin1C that determine cellular and organ chirality by swapping these motifs between Myosin1C and Myosin1D and analyzing their effects.

This study evaluates flavonoids' ability to modulate viral entry and protease activity through computational and experimental methods, identifying Hesperidin and Rutin as potential multi-target antiviral agents.

This study uses molecular dynamics simulations and AI/ML to elucidate how nsp10 activates nsp16's methylation function by stabilizing its SAM pocket and enabling RNA binding.

This study investigates how acyl-enzyme tautomerisation, dynamics, and hydration affect carbapenem antibiotic turnover by OXA-48 β-lactamase using X-ray crystallography and molecular dynamics simulations.

This paper introduces a strategy to program tissue shape transformations through nematic organization of cellular forces, demonstrating reproducible 3D shape generation upon tissue detachment.

This paper uses a simplified muscle model to show how aging-related changes in muscle properties affect movement performance in goal-directed tasks.

The paper investigates how missense mutations in the SynGAP C2 domain affect membrane diffusion dynamics through molecular simulations and structural analysis.

This study identifies three migration modes—gripping, slipping, and stick-slip—determined by substrate properties and actin polymerization speed, showing stiffness sensing occurs only in stick-slip mode.

The paper develops a time-dependent hydraulic model to study how plants respond to soil and atmospheric aridity, showing that stomatal conductance is influenced by both supply and demand-side water stress.

This study investigates how H2A.Z affects Sox2 and Oct4 binding to nucleosomes by altering DNA and histone H3 tail dynamics.

This study develops mRNA-based Fc-free scFv antibodies targeting Pseudomonas aeruginosa's type III secretion system, showing efficacy in treating multidrug-resistant airway infections in mice.

The paper develops a unified framework connecting sub-cellular actomyosin dynamics to tissue mechanics, explaining various epithelial behaviors under stretch.

This paper defines the molecular basis for TCR peptide recognition by the CIA targeting complex using binding measurements, bioinformatics, and structural modeling, revealing a hierarchy of physicochemical determinants.

The paper develops a continuum electrostatics model to predict the effective pKa of ionizable lipids in lipid bilayers, showing how it shifts with salt concentration and membrane composition.

This study reveals that PI(4,5)P2 binding to GABAARs at K311 is functionally significant, as shown through optogenetic manipulation and electrophysiology.

The paper determines the preferred aggregation number of DPC micelles encapsulating a membrane protein dimer using molecular dynamics simulations and finds it differs from the pure micelle value.

The paper uses atomistic simulations to study contact dynamics in MUT-16 condensates, finding short-lived contacts and identifying key interactions and factors influencing condensate behavior.

This study uses molecular dynamics simulations to show that LQT2 mutations disrupt the selectivity filter structure, impairing channel trafficking, and that some variants can correct these defects.

The paper identifies M1 muscarinic and H3 histamine receptors as targets for OPC differentiation and analyzes their ligand interactions using computational methods.

This study proposes a biomechanical mechanism for collagen architecture in articular cartilage, showing how fluid flow from joint movements guides fiber alignment and adapts to activity and disease.

This study investigates how substrate-dependent oligomerization affects DGAT1 activity and subcellular localization through molecular dynamics, biochemical reconstitutions, and live-cell fluorescence microscopy.

This study investigates how surfactant charge and assembly dynamics regulate the antimicrobial-amyloidogenic transition of Uperin 3.5, showing charge-dependent structural stabilization and aggregation behavior.

This study uses molecular dynamics to uncover binding pathways of a peptide to a kinase, identifying key intermediate states and guiding interactions.

This study shows sodium ions regulate GPCR activation by altering allosteric coupling networks and hydration patterns in the dopamine D2 receptor.

This paper examines how the mechanical behavior of biomimetic porous scaffolds changes with strain by analyzing evolving morphology and stress-strain relationships.

This paper frames mate choice as a foraging problem and presents a mechanistic theory of decision-making in mate selection, showing how decision thresholds influence mating strategies based on signal availability.

This paper develops a mechanistic model to quantify African swine fever transmission between domestic pigs and wild boar in Romania and evaluates control strategies.