Markus S. Miettinen

This paper introduces autofocusing, a method that improves molecular simulations by integrating experimental data, demonstrating its effectiveness for phospholipid bilayers.

The paper provides a comprehensive NMR chemical shift dataset for 275 common dipeptides in intrinsically disordered proteins, including side-chain protonation-dependent shifts and spectra for machine learning applications.

This study evaluates polarizable lipid force fields against experimental data and finds non-polarizable models often perform better despite higher computational cost.

The paper determines the atomic structure of mutant huntingtin exon 1 fibrils using integrative analysis and molecular dynamics simulations combined with experimental data.

The paper benchmarks MD models of phospholipid bilayers against NMR data, finding that CHARMM36 and Slipids better capture conformational dynamics than other force fields.