A. C. Kalli

Inhibitors of the Small Membrane (M) Protein Viroporin Prevent Zika Virus Infection

This study identifies the ZIKV M protein as a therapeutic target, showing that inhibitors like rimantadine block viral infection in vitro and in vivo by targeting M-formed channels.

Rapid Prediction of Lipid Interaction Sites on Pleckstrin Homology Domains Using Deep Graph Neural Networks and Molecular Dynamics Simulations

This study uses deep graph neural networks trained on MD simulations to predict phosphoinositide interaction sites on PH domains, achieving results comparable to simulations in seconds.

A molecular switch in RCK2 triggers sodium-dependent activation of KNa1.1 (KCNT1) potassium channels.

This paper identifies a molecular switch in the RCK2 domain of KNa1.1 channels that mediates sodium-dependent activation through conformational changes involving specific amino acid residues.

Molecular dynamics simulations reveal membrane lipid interactions of the full-length lymphocyte specific kinase Lck

This study uses molecular dynamics simulations to show that Lck interacts with PIP lipids in both open and closed conformations, suggesting lipid interactions regulate its conformation and T cell signaling.

mPPases create a conserved anionic membrane fingerprint as identified via multi-scale simulations

The paper uses multiscale simulations to show mPPases form conserved anionic lipid interactions at specific sites across different species.

Systematic simulation of the interactions of Pleckstrin homology domains with membranes

The paper systematically simulates interactions of 100 mammalian PH domains with PIP-containing membranes, revealing conserved and novel interaction sites and mechanisms.

Multi-scale simulations of the T cell receptor reveal its lipid interactions, dynamics and the arrangement of its cytoplasmic region

This study uses multi-scale simulations to investigate TCR-CD3 conformational dynamics, cytoplasmic tail arrangement, and lipid interactions, revealing their role in T cell activation.

Tension mediated mechanical activation and pocket delipidation lead to an analogous MscL state

This study investigates how tension and pocket delipidation affect MscL channel states, finding they lead to similar expanded states but through different pathways.

Allosteric activation of T-cell antigen receptor signalling by quaternary structure relaxation

This study identifies mutations that enhance TCR-CD3 signalling by loosening TCR{beta} and CD3{zeta} interactions, showing pMHC binding can induce allosteric changes and initiate signal propagation.

The guidance and adhesion protein FLRT2 dimerizes in cis via dual Small-X3-Small transmembrane motifs

This study identifies cis dimerization of FLRT2 via transmembrane and extracellular motifs, suggesting a competitive interaction mechanism with trans interactions.

Molecular principles of Piezo1 activation by increased membrane tension

This study reveals the structural changes in Piezo1 during mechanical activation, showing how membrane tension induces conformational changes leading to channel opening.

Inter-domain dynamics in the chaperone SurA and multi-site binding to its unfolded outer membrane protein clients

This study investigates the conformational dynamics of SurA and its interaction with unfolded OMP clients using multiple biophysical techniques.

Sphingomyelinase disables Piezo1 channel inactivation to enable sustained response to mechanical force

The paper shows sphingomyelinase disables Piezo1 channel inactivation, allowing sustained mechanical force response in vascular endothelial cells.

Computational reconstruction of the complete Piezo1 structure reveals a unique footprint and specific lipid interactions

This study computationally reconstructs the full-length Piezo1 structure, revealing its trilobed topology, lipid interactions, and how membrane stiffness affects its shape.

Structural lipids enable the formation of functional oligomers of the eukaryotic purine symporter UapA

The paper investigates how membrane lipids affect the structure and function of the purine transporter UapA, showing that specific lipids stabilize its dimeric form and transport activity.