New Paper: “LiPyphilic: A Python toolkit for the analysis of lipid membrane simulations”

Over the past several decades, lipid membranes have been one of the primary targets of study with molecular scale simulations.  Over this period of time, scientists have increasingly chosen to study more and more complex lipid membranes, while also wanting to measure increasingly complex structural and dynamical properties of the …

New Paper: “Unsupervised learning unravels the structure of four-arm and linear block copolymer micelles”

In our recent manuscript, we provide new fundamental insights into the microscopic structure of linear and four-arm block copolymers (members of the Pluronic and Tetronic families, respectively). The Pluronics and Tetronics typically self-assemble into small micelles in aqueous solution, which have found societally important applications in biomaterials and drug delivery. …

New Paper: “Asymmetric glycerophospholipids impart distinctive biophysical properties to lipid bilayers”

Phospholipids are a diverse group of biomolecules consisting of a hydrophilic headgroup and two hydrophobic acyl tails. The nature of the head and length and saturation of the acyl tails are important for defining the biophysical properties of lipid bilayers. It has recently been shown that the membranes of certain yeast …

New Paper: “Accurate large scale modelling of graphene oxide: Ion trapping and chaotropic potential at the interface”

In this work, we address the limitations in the performance of using generalised forcefields in molecular dynamics simulations for exotic materials such as graphene. We achievethis through ad hoc molecular dynamics forcefield parameterisation using density functional theory (DFT) calculations of a 1000 atom graphene-oxide (GO) system. The resulting forcefield parameters …

New Paper: “Supramolecular architecture of a multi-component biomimetic lipid barrier formulation”

Biomimetic liquid crystalline systems are widely used in skin care cosmetics and topical pharmaceutical preparations. Multi-component lipid/surfactant formulations that contain natural phospholipids combined with long chain fatty acids and alcohols are widely employed in so-called ‘biomimetic’ skin care preparations. Such products – which include, for example, the PhysiogelTM and BiophilicTM …

New Paper: “Two coexisting membrane structures are defined by lateral and transbilayer interactions between sphingomyelin and cholesterol”

Sphingomyelin and cholesterol are prominent lipids in the plasma membrane of animal cells.  In this manuscript, we have combined X-ray scattering experiments, performed by our collarborator Prof. Peter Quinn (KCL, Institute of Pharmaceutical Science), and all-atom molecular dynamics to investigate the bilayer structures observed within an equimolar mixture of palmitoylsphingomyelin …

New Paper: “Time‐Resolved Fluorescence Anisotropy of a Molecular Rotor Resolves Microscopic Viscosity Parameters in Complex Environments”

Lipid droplets are cytoplasmic organelles that store neutral lipids (e.g. triacylglycerols & sterol esters) that serve as reservoirs of energy. The neutral lipid core of lipid droplets are bounded by a phospholipid monolayer, which differentiates them from most other organelles that have a bilayer membrane. There are various nano-environments of …

New Paper: “On the interaction of hyaluronic acid with synovial fluid lipid membranes”

Our latest manuscript entitled “On the interaction of hyaluronic acid with synovial fluid lipid membranes” features work by two PhD students in the lab (Paul Smith & Rob Ziolek) and an undergraduate student who worked with us last summer (Elena Gazzarrini).  In this manuscript, we used all-atom molecular dynamics simulations to …

Paul and Mat awarded Warren L. DeLano Memorial PyMOL Open-Source Fellowship

At the end of 2018, Paul Smith & Mateusz Bieniek applied for and were awarded the Warren L. DeLano Memorial PyMOL Open-Source Fellowship.  (Congratulations Paul & Mat!) They were the first ‘team’ to be awarded this fellowship, which is “awarded by Schrödinger to supplement the income of an outstanding member of …