Assignment of a Physical Energy Scale for the Dimensionless Interaction Energies within the PRIME20 Peptide Model

• Published in: Chemphyschem p. e202400592
• Main Authors: Kunze, Thomas, Dressler, Christian, Lauer, Christian, Sebastiani, Daniel
• Format: Journal Article
• Language: English
• Published: Germany 30-10-2024
• Subjects: PRIME20 peptide model; inverse coarse-graining; Molecular Dynamics Simulations; coarse-grained simulations
• ISSN: 1439-4235; 1439-7641; 1439-7641
• DOI: 10.1002/cphc.202400592

We present a calibration scheme to determine the conversion factors from a coarse-grained stochastic approximation Monte Carlo approach using the PRIME20 peptide interaction model into atomistic force-field interaction energies at full explicit aqueous solvation. The conversion from coarse-grained to atomistic structures was done according to our previously established inverse coarse-graining protocol. We provide a physical energy scale for both the backbone hydrogen bonding interactions and the sidechain interactions by correlating the dimensionless energy descriptors of the PRIME20 model with the energies averaged over molecular dynamics simulations. The conversion factor for these interactions turns out to be around 2kJ/mol for the backbone interactions, and zero for the sidechain interactions. We discuss these surprisingly small values in terms of their molecular interpretation.