R. A. Corey

A feedback control mechanism governs the synthesis of lipid-linked precursors of the bacterial cell wall

This study identifies a feedback mechanism in bacterial cell wall synthesis where excess lipid II inhibits MraY to regulate lipid carrier distribution among competing pathways.

The Energetics and Ion Coupling of Cholesterol Transport Through Patched1

The paper uses molecular dynamics simulations and biochemical assays to study cholesterol transport through PTCH1, finding energetic barriers and ion-coupling mechanisms for cholesterol export.

Cyclic di-AMP traps proton-coupled K+ transporters of the KUP family in an inward-occluded conformation

This study shows how c-di-AMP binding inhibits KimA by trapping it in an inward-occluded conformation through interactions between transmembrane and cytosolic domains.

Comparative Study of State-Dependent Cholesterol Binding Sites in Adenosine A2A and A1 Receptors Using Coarse-Grained Molecular Dynamics Simulations in Biologically Relevant Membranes

This study uses CG MD simulations to compare cholesterol binding sites in active and inactive states of A2A and A1 adenosine receptors, identifying differences in binding stability and residence times.

Cardiolipin, and not monolysocardiolipin, preferentially binds to the interface of Complexes III and IV

This study shows that cardiolipin, not monolysocardiolipin, preferentially binds to the interface of mitochondrial supercomplexes containing Complexes III and IV, suggesting MLCL disrupts supercomplex stability in Barth syndrome.

LipIDens: Simulation assisted interpretation of lipid densities in cryo-EM structures of membrane proteins.

LipIDens uses MD simulations to interpret lipid-like densities in cryo-EM maps of membrane proteins, revealing protein-lipid interactions.

From Molecular Dynamics to Supramolecular Organization: The Role of PIM Lipids in the Originality of the Mycobacterial Plasma Membrane

This paper uses molecular dynamics simulations to study the role of PIM lipids in the structure and organization of the Mycobacterial plasma membrane and validates findings with drug testing.

Rate-limiting transport of positive charges through the Sec-machinery is integral to the mechanism of protein transport

The paper investigates protein transport through the Sec-machinery, finding that arginine diffusion limits transport and PMF contributes via a proton ratchet mechanism.

PyLipID: A Python package for analysis of protein-lipid interactions from MD simulations

PyLipID is a Python package that analyzes protein-lipid interactions from molecular dynamics simulations, identifying binding sites and characterizing lipid interactions.

Relative Affinities of Protein-Cholesterol Interactions from Equilibrium Molecular Dynamics Simulations

This study develops a method to determine protein-lipid binding affinities from MD simulations and validates it against experimental and computational methods.

Deciphering ion transport and ATPase coupling in the intersubunit tunnel of KdpFABC

The paper investigates ion transport and ATPase coupling in KdpFABC using cryo-EM, biochemical assays, and MD simulations, revealing conserved mechanisms across P-type ATPases.

Structure of the hexameric fungal plasma membrane proton pump in its auto-inhibited state

The paper determines the structure of the hexameric fungal plasma membrane proton pump Pma1 in its auto-inhibited state and explores its functional implications.

Identification and assessment of cardiolipin interactions with E. coli inner membrane proteins

The paper uses molecular dynamics simulations to analyze cardiolipin interactions with 42 E. coli inner membrane proteins, identifying over 700 binding sites and defining metrics for high-affinity cardiolipin binding.

Fentanyl binds to the mu-opioid receptor via the lipid membrane and transmembrane helices

This study identifies a novel binding mechanism of fentanyl to the mu-opioid receptor involving membrane partitioning and transmembrane helix diffusion, explaining its high potency and resistance to naloxone.

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.

Evaluating Inositol phospholipid interactions with Inward Rectifier Potassium Channels and characterising their role in Disease

This study uses molecular dynamics to evaluate phosphoinositide interactions with hKir channels and shows how mutations affect PIP2 binding affinity.

Insights into Membrane Protein-Lipid Interactions from Free Energy Calculations

This study uses three computational methods to calculate the free energies of protein-lipid interactions in bacterial and mammalian systems, showing good agreement between the techniques.

HDX-MS reveals nucleotide-regulated, anti-correlated opening and closure of SecA and SecY channels of the bacterial translocon

This study uses HDX-MS to show that ATP binding causes SecY to open and SecA to close, while ATP hydrolysis reverses this, supporting a Brownian ratchet mechanism for protein translocation.

The structural basis of lipid scrambling and inactivation in the endoplasmic reticulum scramblase TMEM16K

This study identifies TMEM16K as an ER-resident calcium-regulated lipid scramblase and elucidates its structural basis for lipid scrambling and inactivation.

Structure and dynamics of the central lipid pool and protein components of the bacterial holo-translocon

The paper investigates the structure and dynamics of the bacterial holo-translocon using SANS and molecular dynamics simulations, revealing a central lipid core involved in membrane protein insertion.

Dynamic action of the Sec machinery during initiation, protein translocation and termination revealed by single molecule fluorescence

This study uses single molecule FRET to analyze Sec machinery dynamics during protein translocation, revealing initiation, transport, and termination phases with specific roles for SecA and ATP hydrolysis.

Specific cardiolipin-SecY interactions are required for proton-motive-force stimulation of protein secretion

This study identifies and validates two conserved cardiolipin binding sites on the SecA-SecYEG complex, showing their role in ATP and PMF-driven protein secretion.

ATP-induced asymmetric pre-protein folding: a driver of protein translocation?

The paper uses molecular dynamics simulations to study ATP-driven pre-protein translocation through the SecA-SecYEG complex, showing nucleotide-dependent asymmetry in secondary structure formation.