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Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems
Abstract
The excess proton in aqueous media is critical to many aspects of chemistry, biology, and materials science. This species is at the heart of the most elementary of chemical (e.g., acid-base) and biological (e.g., bioenergetics) concepts, yet to this day, it remains mysterious, surprising, and often misunderstood. In this Account, our efforts to describe excess proton solvation and transport through computer modeling and simulation will be described. Results will be summarized for several important systems, as obtained from the multistate empirical valence bond (MS-EVB) approach, which allows for the explicit treatment of (Grotthuss) proton shuttling and charge delocalization.
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Cited by
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
Marx, D. (2006) · ChemPhysChem · doi:10.1002/cphc.200600128 · Cited by 920
Metadata
- Authors
- Voth, G. A.
- Venue
- Accounts of Chemical Research
- Publisher
- American Chemical Society (ACS)
- Published
- 2006-02-01
- Volume
- 39
- Issue
- 2
- Pages
- 143-150
- ISSN
- 0001-4842 (ISSN-L)
- 1520-4898
- OpenAlex
- W2159139672
- Cited by
- 415
- References
- 0
- FWCI
- 19.33
- Type
- journal article
- Language
- en
- Open access
- closed
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- Voth, G. A. (2006). Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems. Accounts of Chemical Research. https://doi.org/10.1021/ar0402098
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
