Tag: HDBSCAN

Papers

New Paper: “Conformational Heterogeneity and Interchain Percolation Revealed in an Amorphous Conjugated Polymer”

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In this manuscript,  we provide new fundamental insights into the nanoscale structure of an archetypal donor-acceptor conjugated polymer, poly(9,9-di-n-octylfluorene-alt-benzothiadiazole (F8BT). F8BT is a widely-studied conjugated polymer, which is used in a variety of different application areas due to its bright fluorescence and biocompatibility, usually in the form of conjugated polymer …

Papers

New Paper: “Nanomaterial functionalization modulates hard protein corona formation: Atomistic simulations applied to graphitic materials”

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In this work, we demonstrate to atomic precision the structural origins of protein corona formation due to adsorption, driven only by the choice of functional groups on a graphitic material. Using graphene-oxide (GO) and double-clickable azide- and alkyne-double functionalised graphene oxide (C2GO) sheets, we study the adsorption of apolipoprotein c-3 …

Papers

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

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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 …

Papers

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

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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. …