Constant pH coarse-grained molecular dynamics with stochastic charge neutralization
van Teijlingen, Alexander and Swanson, Hamish W. A. and Lau, King Hang Aaron and Tuttle, Tell (2022) Constant pH coarse-grained molecular dynamics with stochastic charge neutralization. Journal of Physical Chemistry Letters, 13 (18). 4046−4051. ISSN 1948-7185 (https://doi.org/10.1021/acs.jpclett.2c00544)
Preview |
Text.
Filename: van_Teijlingen_etal_JPCL_2022_Constant_pH_coarse_grained_molecular_dynamics_with_stochastic_charge_neutralization.pdf
Final Published Version License: Download (3MB)| Preview |
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.
ORCID iDs
van Teijlingen, Alexander ORCID: https://orcid.org/0000-0002-3739-8943, Swanson, Hamish W. A., Lau, King Hang Aaron ORCID: https://orcid.org/0000-0003-3676-9228 and Tuttle, Tell;-
-
Item type: Article ID code: 80550 Dates: DateEvent12 May 2022Published29 April 2022Published Online27 April 2022AcceptedSubjects: Science > Chemistry Department: Faculty of Science > Pure and Applied Chemistry
Technology and Innovation Centre > BionanotechnologyDepositing user: Pure Administrator Date deposited: 04 May 2022 15:26 Last modified: 11 Nov 2024 13:24 URI: https://strathprints.strath.ac.uk/id/eprint/80550