Constant pH Coarse-Grained Molecular Dynamics with Stochastic Charge Neutralization

J Phys Chem Lett. 2022 May 12;13(18):4046-4051. doi: 10.1021/acs.jpclett.2c00544. Epub 2022 Apr 29.

Abstract

pH dependence abounds in biochemical systems; however, many simulation methods used to investigate these systems do not consider this property. Using a modified version of the hybrid non-equilibrium molecular dynamics (MD)/Monte Carlo algorithm, we include a stochastic charge neutralization method, which is particularly suited to the MARTINI force field and enables artifact-free Ewald summation methods in electrostatic calculations. We demonstrate the efficacy of this method by reproducing pH-dependent self-assembly and self-organization behavior previously reported in experimental literature. In addition, we have carried out experimental oleic acid titrations where we report the results in a more relevant way for the comparison with computational methods than has previously been done.

MeSH terms

  • Algorithms*
  • Hydrogen-Ion Concentration
  • Molecular Dynamics Simulation*
  • Monte Carlo Method
  • Static Electricity