D. P. Tieleman

PUFA stabilizes a conductive state of the selectivity filter in IKs channels

This study investigates how PUFAs stabilize the selectivity filter of IKs channels, increasing their conductance and potentially treating Long QT Syndrome.

Coarse-grained molecular dynamics simulations of lipid-protein interactions in SLC4 proteins

This study uses coarse-grained molecular dynamics simulations to analyze lipid-protein interactions in three SLC4 proteins, identifying potential lipid binding sites and their roles in transport function and conformational changes.

Release of lipid nanodiscs from charged nano-droplets in the electrospray ionization process revealed by microsecond atomistic molecular dynamics simulations

The paper uses molecular dynamics simulations to study how lipid nanodiscs release from charged nano-droplets during electrospray ionization, revealing two distinct release mechanisms.

The supramolecular organization of SARS-CoV and SARS-CoV-2 virions revealed by coarse-grained models of intact virus envelopes

This study constructs coarse-grained models of SARS-CoV and SARS-CoV-2 envelopes using cryo-EM data and simulations to analyze their structural and dynamic differences.

Can two wrongs make a right? F508del-CFTR ion channel rescue by second-site mutations in its transmembrane domains

This study identifies second-site mutations that rescue F508del-CFTR dysfunction by restoring hydrophobic interactions and conformational flexibility at the ICL4/NBD1 interface.

Structural characterization of the antimicrobial peptides myxinidin and WMR in bacterial membrane mimetic micelles and bicelles

This study characterizes the structural behavior of antimicrobial peptides myxinidin and WMR in bacterial membrane mimetics using NMR, CD spectroscopy, and MD simulations, revealing conformational changes and membrane interactions.

Lipid distributions and transleaflet cholesterol migration near heterogeneous surfaces in asymmetric bilayers

The paper uses coarse-grained MD simulations to study lipid distributions and cholesterol migration around different solutes in asymmetric bilayers, revealing varied lipid partitioning and cholesterol flipping dynamics.

Refinement of a Cryo-EM Structure of hERG: Bridging Structure and Function

This paper refines a cryo-EM structure of hERG using MDFF to recover missing functional interactions and validates them with electrophysiology experiments.

COX-1 - lipid interactions: arachidonic acid, cholesterol, and phospholipid binding to the membrane binding domain of COX-1

This study investigates lipid interactions with COX-1, showing that arachidonic acid, cholesterol, and phospholipids bind to its membrane binding domain, influencing its function and membrane curvature.

Membrane remodeling by the lytic fragment of sticholysin II: implications for the toroidal pore model

This paper uses molecular dynamics simulations and biophysical experiments to show that StII1-30 forms toroidal pores, induces membrane curvature, and recruits phosphatidylethanolamine to stabilize the pore structure.

Structure of transmembrane helix 8 and possible membrane defects in CFTR

This study uses molecular dynamics simulations to analyze the structural role of transmembrane helix 8 in CFTR and identifies a membrane defect specific to the ATP-free state.

Lipid-Uptake Pathways and Lipid-Protein interactions in P-glycoprotein Revealed by Coarse-Grained Molecular Dynamics Simulations

This study uses coarse-grained molecular dynamics simulations to identify lipid uptake pathways and interactions in P-glycoprotein, showing no selectivity between PC and PE lipids.

Lipid-protein interactions are unique fingerprints for membrane proteins

The paper uses molecular dynamics simulations to study lipid-protein interactions in membrane proteins, revealing unique lipid environments for each protein.