D. P. Tieleman

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.

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

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.

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

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.

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.

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

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.

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.

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.

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.

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