M. Sansom

Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl- Channel

The paper shows that electronic polarization is essential for accurately simulating Cl- permeation through the hBest1 channel and resolving ion-like densities in cryo-EM structures.

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.

Structure of the Native Chemotaxis Core Signalling Unit from E-gene lysed E. coli cells

The paper presents the structure of the chemotaxis core signaling unit from E. coli cells using cryo-electron tomography and predicts atomic structures using AlphaFold2.

Influence of Electronic Polarization on the Binding of Anions to a Chloride-Pumping Rhodopsin

This study investigates how electronic polarization affects chloride ion binding to a chloride-pumping rhodopsin using molecular dynamics simulations with different force fields.

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.

Influence of effective polarization on ion and water interactions within a biomimetic nanopore

This study investigates ion and water interactions in a biomimetic nanopore using MD simulations with and without polarization effects, finding that polarization significantly influences ion behavior at hydrophobic interfaces.

Hepatocyte cholesterol content modulates glucagon receptor signalling

This study shows that hepatocyte cholesterol content affects glucagon receptor signaling, with higher cholesterol reducing glucagon's ability to lower blood sugar in NAFLD.

Water Nanoconfined in a Hydrophobic Pore: MD Simulations and Water Models

This study uses molecular dynamics simulations to show that polarisable water models enhance wettability in hydrophobic nanopores, affecting wetting/de-wetting behavior in ion channels.

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.

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.

Binding of Ca2+-Independent C2 Domains to Lipid Membranes: a Multi-Scale Molecular Dynamics Study

This study uses molecular dynamics simulations to investigate how Ca2+-independent C2 domains bind to lipid membranes, revealing binding modes and affinities for different lipid compositions.

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.

The Glycosphingolipid GM3 Modulates Conformational Dynamics of the Glucagon Receptor

This study uses molecular dynamics simulations to show that GM3 modulates the conformational dynamics of the glucagon receptor ECD and identifies a unique PIP2 interaction profile.

Modulation of GPCR Oligomerisation by Conformational State and PIP2 Interactions Revealed by MD Simulations and Markov Models

This study uses MD simulations and Markov models to show that A2aR activation increases oligomerisation diversity and connectivity, with PIP2 stabilizing protein interactions.

Membrane Interactions of α-Synuclein Revealed by Multiscale Molecular Dynamics Simulations, Markov State Models, and NMR

This study uses multiscale simulations and NMR to reveal structural changes in α-synuclein bound to lipid bilayers, providing insights into its role in Parkinson's disease.

Local frustration determines loop opening during the catalytic cycle of an oxidoreductase

This study shows how oxidation of cysteine thiols to a disulfide bond in DsbD introduces local frustration, disrupting the cap-loop structure and enabling loop opening during its catalytic cycle.

Electric field induced wetting of a hydrophobic gate in a model nanopore based on the 5-HT3 receptor channel

This study uses molecular dynamics simulations to show that an electric field can induce wetting of a hydrophobic gate in a nanopore model based on the 5-HT3 receptor, revealing asymmetric responses and liquid-vapour oscillations.

Modified Bacterial Lipids Which Alter Membrane Surface Charge Reduce Binding of Antimicrobial Peptides

This study shows that modified bacterial lipids reduce antimicrobial peptide binding by altering membrane charge, as demonstrated through molecular dynamics simulations.

Induced Polarization in MD Simulations of the 5HT3 Receptor Channel

This study compares additive and polarizable models in MD simulations of the 5HT3 receptor channel to assess their impact on water and ion behavior in nanopores.

Mechanisms of activation and desensitization of full-length glycine receptor in membranes

This study presents Cryo-EM structures of full-length glycine receptors in different functional states, revealing conformational changes and validating their function through molecular dynamics simulations.

Lipid Interactions of a Ciliary Membrane TRP Channel: Simulation and Structural Studies of Polycystin-2 (PC2)

This study investigates lipid interactions of PC2 using simulations and cryo-EM, identifying PIP and cholesterol binding sites.

Cholesterol interaction sites on the transmembrane domain of the hedgehog signal transducer and Class F G protein-coupled receptor Smoothened

The paper identifies cholesterol interaction sites on the transmembrane domain of the GPCR Smoothened using molecular dynamics simulations and free energy calculations.

State-Dependent Lipid Interactions with the A2a Receptor Revealed by MD Simulations Using In Vivo-Mimetic Membranes

This study uses MD simulations to show how specific lipids interact with the A2a receptor in different conformational states, revealing their role in regulating receptor function.