Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water.
Journal of chemical information and modeling
American Chemical Society
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Moerman, E., Furman, D., & Wales, D. (2021). Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water.. Journal of chemical information and modeling, 61 (3), 1204-1214. https://doi.org/10.1021/acs.jcim.0c01292
Iron-sulfur clusters serve unique roles in biochemistry, geochemistry and renewable energy technologies. However, a full theoretical understanding of their structures and properties is still lacking. To facilitate large-scale reactive molecular dynamics simulations of iron-sulfur clusters in aqueous environments, a ReaxFF reactive force field is developed, based on an extensive set of quantum chemical calculations. This force field compares favourably with the reference calculations on gas-phase species and significantly improves on a previous ReaxFF parameterisation. We employ the new potential to study the stability and reactivity of ironsulfur clusters in explicit water with constant-temperature reactive molecular dynamics. The aqueous species exhibit a dynamic, temperature-dependent behaviour, in good agreement with previous much more costly ab initio simulations.
Herchel Smith Post-doctoral Research Fellowship Darwin College Research Fellowship
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External DOI: https://doi.org/10.1021/acs.jcim.0c01292
This record's URL: https://www.repository.cam.ac.uk/handle/1810/317883
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