New Paper: “On the structure and flip-flop of free docosahexaenoic acid in a model human brain membrane”

In this manuscript, we present important findings on the transport of free protonated docosahexaenoic acid (DHAP) within a model a human brain lipid membrane and on the effect that DHAP has on the structural and dynamic properties of the membrane. We report the results of large-scale all-atom molecular dynamics simulations …

New Paper: “Effects of intercalated water on the lubricity of sliding layers under load: a theoretical investigation of MoS2”

In our recent manuscript entitled “Effects of intercalated water on the lubricity of sliding layers under load:a theoretical investigation of MoS2”  presents an original theoretical approach combining findings from ab-initio calculations (DFT) and classical molecular dynamics to provide an atomistic insight on the role of intercalated water in modifying frictional …

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: “Nanocapsule designs for antimicrobial resistance”

The pressing need of new antimicrobial products is growing stronger, particularly because of widespread antimicrobial resistance, endangering our ability to treat common infections. The recent coronavirus pandemic has dramatically highlighted the necessity of effective antibacterial and antiviral protection. This work explores at the molecular level the mechanism of action of …

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: “Interplay of lipid and surfactant: impact on nanoparticle structure”

In our recent manuscript we elucidate vital information into how the interactions between a surfactant and a lipid effect the internal structure and morphology of the nanoparticles that they form.  In doing so, we implement machine learning techniques alongside small angle neutron scattering experiments and molecular dynamics simulations to provide …

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: “The impact of lipid digestion on the dynamic and structural properties of micelles”

In this manuscript, we elucidate the underlying molecular scale mechanisms which drive the changes in the dynamic and structural properties of phosphatidylcholine micelles as they are digested by the phospholipase A2 (PLA2) enzyme. Specifically, we have investigated micelles consisting of dihexanoylphosphatidylcholine (2C6PC) which have potential as drug delivery vehicles for …