Erlangen National High Performance Computing Center (NHR@FAU)

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 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 Dynamic Tensor Linearization and Time Slicing for Efficient Factorization of Infinite Data Streams (2023) Soh Y, Helal AE, Checconi F, Laukemann J, Tithi JJ, Ranadive T, Petrini F, Choi JW Conference contribution MD-Bench: A performance-focused prototyping harness for state-of-the-art short-range molecular dynamics algorithms (2023) Ravedutti Lucio Machado R, Eitzinger J, Laukemann J, Hager G, Köstler H, Wellein G Journal article Computational Characterization of the Binding Properties of the HIV1-Neutralizing Antibody PG16 and Design of PG16-Derived CDRH3 Peptides (2023) Deubler M, Weißenborn L, Leukel S, Horn A, Eichler J, Sticht H Journal article Generating Coupling Interfaces for Multiphysics Simulations with ExaStencils and waLBerla (2023) Angersbach R, Kuckuk S, Köstler H Conference contribution, Conference Contribution Computational Analysis of Histamine Protonation Effects on H1R Binding (2023) Conrad M, Horn A, Sticht H Journal article Core-Level Performance Engineering with the Open-Source Architecture Code Analyzer (OSACA) and the Compiler Explorer (2023) Laukemann J, Hager G Conference contribution Analytical performance estimation during code generation on modern GPUs (2023) Ernst D, Holzer M, Hager G, Knorr M, Wellein G Journal article 2D-dwell-time analysis with simulations of ion-channel gating using high-performance computing. (2023) Oikonomou E, Gruber T, Achanta RC, Höller S, Alzheimer C, Wellein G, Huth T Journal article