Magnus Lundborg

TL;DR: Developments based on multiple through-bond J-based correlations that significantly enhance the credence to the sequence connectivities proposed in the analysis exemplified by an oligosaccharide and a bacterial polysaccharide are demonstrated.

TL;DR: In this article, the authors present the heterogeneous parallelization and acceleration design of molecular dynamics implemented in the GROMACS codebase over the last decade, which involves a general cluster-based approach to pair lists and non-bonded pair interactions that utilizes both GPU and central processing unit (CPU) single instruction.

TL;DR: This work presents the heterogeneous parallelization and acceleration design of molecular dynamics implemented in the GROMACS codebase over the last decade, and enables excellent performance from single GPU simulations through strong scaling across multiple GPUs and efficient multi-node parallelization.

TL;DR: The EUROCarbDB is a relational database containing glycan structures, their biological context and, when available, primary and interpreted analytical data from high-performance liquid chromatography, mass spectrometry and nuclear magnetic resonance experiments.

TL;DR: A new framework is presented that enables fully automated generation of GROMACS topologies for any of these force fields and an automated setup for parallel adaptive optimization of high-throughput free energy calculation by adjusting lambda point placement on the fly.