How do Antimicrobial Peptides Interact with the Outer Membrane of Gram-Negative Bacteria? Role of Lipopolysaccharides in Peptide Binding, Anchoring, and Penetration.

"the structure of the melittin monomer in its crystalline state was obtained from the melittin dimer available in the protein databank (pdb) with the id 2mlt entry."

"The authors declare no competing financial interest."

"The authors would like to thank the Volkswagen Foundation (Lichtenberg professorship awarded to I.A.S.), the Deutsche Forschungsgemeinschaft (SFB 1372 Magnetoreception and Navigation in Vertebrates, no. 395940726, and HYP*MOL—Hyperpolarization in molecular systems) (TRR386/1–2023, no. 514664767 to I.A.S. BR-3961/4 to IB), the Ministry for Science and Culture of Lower Saxony “Simulations Meet Experiments on the Nanoscale: Opening up the Quantum World to Artificial Intelligence (SMART)” and “Dynamik auf der Nanoskala: Von kohärenten Elementarprozessen zur Funktionalität (DyNano)”. Computational resources for the simulations were provided by the CARL Cluster at the Carl-von-Ossietzky University, Oldenburg, supported by the DFG and the Ministry for Science and Culture of Lower Saxony. The authors also gratefully acknowledge the computing time granted by the Resource Allocation Board and provided on the supercomputer Lise and Emmy at NHR@ZIB and NHR@ Göttingen as part of the NHR infrastructure. The calculations for this research were conducted with computing resources under the project nip00058."