Proline containing lipopeptide modelling with Hybrid Particle-field: From parameter optimization to investigating experimental data

Vol 2, 2023 - 164223
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Abstract

Differential Molecular Dynamics obtain force-field parameters in the Hybrid Particle-Field formalism

The obtained parameters do not reproduce the experimental small-angle x-rays (SAXS) data for PRWGC18

Metainference simulations adjust the simulated SAXS to the experimental curve by applying a bias

Self-assembly investigates the aggregation number and shape with and without biasing to the SAXS

The increase of the pH lead to elongated structures in equilibrium with small spherical morphologies

Considering two experimental curves, the bigger concentration leads to bigger aggregation numbers

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Institutions
  • 1 Universidade Federal do ABC
  • 2 Hylleraas Centre for Quantum Molecular Sciences / Department of Chemistry / University of Oslo
Track
  • Molecular Dynamics
Keywords
molecular dynamics; Hybrid Particle-Field; Small-Angle X-Rays; Metainference