Dirk Stratmann

This paper introduces SST2, a new enhanced sampling method for molecular dynamics simulations that improves efficiency for large biomolecular systems by selectively scaling interactions within and around the molecule.

The paper explores cyclic peptide conformations using multiple molecular dynamics protocols and force fields, finding that combining implicit solvent simulations improves native structure prediction.

The paper introduces a method to explore the conformational landscape of small cyclic peptides and validates it using a drug candidate.