Robust conformational space exploration of cyclic peptides by combining different MD protocols and force fields
Samuel Murail, Jaysen Sawmynaden, Akli Zemirli, Maud Jusot, Fabio Pietrucci, Jacques Chomilier, Pierre Tufféry, Dirk Stratmann
The paper explores cyclic peptide conformations using multiple molecular dynamics protocols and force fields, finding that combining implicit solvent simulations improves native structure prediction.
Journal of Chemical Theory and Computation · Sep 26, 2025Peer-reviewedBiophysics