Erlangen National High Performance Computing Center (NHR@FAU)

An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package (2024) Bänsch F, Daniel M, Lanig H, Steinbeck C, Zielesny A Journal article, Original article The antimicrobial fibupeptide lugdunin forms water-filled channel structures in lipid membranes (2024) Ruppelt D, Trollmann M, Dema T, Wirtz SN, Flegel H, Mönnikes S, Grond S, et al. Journal article Code Generation for Octree-Based Multigrid Solvers with Fused Higher-Order Interpolation and Communication (2024) Angersbach R, Köstler H, Kuckuk S Conference contribution, Conference Contribution Metal-insulator transition of spinless fermions coupled to dispersive optical bosons (2024) Lange F, Fehske H Journal article CloverLeaf on Intel Multi-Core CPUs: A Case Study in Write-Allocate Evasion (2024) Laukemann J, Gruber T, Hager G, Oryspayev D, Wellein G Conference contribution, Conference Contribution Alya towards Exascale: Optimal OpenACC Performance of the Navier-Stokes Finite Element Assembly on GPUs (2024) Owen H, Ernst D, Gruber T, Lemkuhl O, Houzeaux G, Gasparino L, Wellein G Conference contribution, Conference Contribution Charge-order melting in the one-dimensional Edwards model (2024) Lange F, Wellein G, Fehske H Journal article, Letter In Silico Study of Camptothecin-Based Pro-Drugs Binding to Human Carboxylesterase 2 (2024) Beierlein F, Horn A, Sticht H, Mokhir A, Imhof P Journal article Algebraic temporal blocking for sparse iterative solvers on multi-core CPUs (2024) Alappat C, Thies J, Hager G, Fehske H, Wellein G Journal article A concept of dual-responsive prodrugs based on oligomerization-controlled reactivity of ester groups: an improvement of cancer cells versus neutrophils selectivity of camptothecin (2024) Klemt I, Reshetnikov V, Dutta S, Bila G, Bilyy R, Cuartero IC, Hidalgo A, et al. Journal article, Original article