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Simulation of Osmotic Pressure in Concentrated Aqueous Salt Solutions
Abstract
Accurate force fields are critical for meaningful simulation studies of highly concentrated electrolytes. The ion models that are widely used in biomolecular simulations do not necessarily reproduce the correct behavior at finite concentrations. In principle, the osmotic pressure is a key thermodynamic property that could be used to test and refine force field parameters for concentrated solutions. Here we describe a novel, simple, and practical method to compute the osmotic pressure directly from molecular dynamics (MD) simulation of concentrated aqueous solutions by introducing an idealized semipermeable membrane. Simple models for Na +, K +, and Cl − are tested and calibrated to accurately reproduce the experimental osmotic pressure at high salt concentration, up to the solubility limit of 4−5 M. The methodology is general and can be extended to any type of solute as well as nonadditive polarizable force fields.
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Scalable molecular dynamics with NAMD
Phillips, J. C., Braun, R., Wang, W., Gumbart, J., Tajkhorshid, E., Villa, E., Chipot, C., Skeel, R. D., Kalé, L., & Schulten, K. (2005) · Journal of Computational Chemistry · doi:10.1002/jcc.20289 · Cited by 16,914
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Goh, G. B., Hodas, N. O., & Vishnu, A. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24764 · Cited by 809
Surface electrostatics govern the emulsion stability of biomolecular condensates
Welsh, T. J., Krainer, G., Espinosa, J. R., Joseph, J. A., Sridhar, A., Jahnel, M., Arter, W. E., Saar, K. L., Alberti, S., Collepardo-Guevara, R., et al. (2020) · doi:10.1101/2020.04.20.047910 · Cited by 168
A gating mechanism of pentameric ligand-gated ion channels
Calimet, N., Simoes, M., Changeux, J.-P., Karplus, M., Taly, A., & Cecchini, M. (2013) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1313785110 · Cited by 150
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
Hwang, W., Austin, S. L., Blondel, A., Boittier, E. D., Boresch, S., Buck, M., Buckner, J., Caflisch, A., Chang, H.-T., Cheng, X., et al. (2024) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.4c04100 · Cited by 136
Self-citationMartini 3 Coarse-Grained Force Field for Carbohydrates
Grünewald, F., Punt, M. H., Jefferys, E. E., Vainikka, P. A., König, M., Virtanen, V., Meyer, T. A., Pezeshkian, W., Gormley, A. J., Karonen, M., et al. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00757 · Cited by 116
Metadata
- Authors
- Luo, Y., & Roux, B.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-11-13
- Volume
- 1
- Issue
- 1
- Pages
- 183-189
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W1988127920
- Cited by
- 344
- References
- 1
- FWCI
- 5.85
- Type
- journal article
- Language
- en
- Open access
- closed
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