The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
The mechanism of proton exclusion in aquaporin channels
Abstract
The mechanism of proton exclusion in aquaporin channels is elucidated through free energy calculations of the pathway of proton transport. The second generation multistate empirical valence bond (MS‐EVB2) model was applied to simulate the interaction of an excess proton with the channel environment. Jarzynski's equality was employed for rapid convergence of the free energy profile. A barrier sufficiently high to block proton transport is located near the channel center at the NPA motif—a site involved in bi‐orientational ordering of the embedded water‐wire in absence of the excess proton. A second and lower barrier is observed at the selectivity filter near the periplasmic outlet where the channel is narrowest. This secondary barrier may be essential in filtering other large solutes and cations. Proteins 2004;9999:000–000. © 2004 Wiley‐Liss, Inc.
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Cites
Climatic Impact of Tropical Lowland Deforestation on Nearby Montane Cloud Forests
Lawton, R. O., Nair, U. S., Pielke, R. A., & Welch, R. M. (2001) · Science · doi:10.1126/science.1062459 · Cited by 1,169
Cited by
Polarizable Force Fields: History, Test Cases, and Prospects
Warshel, A., Kato, M., & Pisliakov, A. V. (2007) · Journal of Chemical Theory and Computation · doi:10.1021/ct700127w · Cited by 377
Kamerlin, S. C. L., Haranczyk, M., & Warshel, A. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp8071712 · Cited by 281
Computational studies of membrane channels
Roux, B., & Schulten, K. (2004) · Structure · doi:10.1016/j.str.2004.06.013 · Cited by 145
Self-citationToward Theoretical Analyis of Long-Range Proton Transfer Kinetics in Biomolecular Pumps
König, P. H., Ghosh, N., Hoffmann, M., Elstner, M., Tajkhorshid, E., Frauenheim, T., & Cui, Q. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp052328q · Cited by 114
Self-citationLiu, K., Kozono, D., Kato, Y., Agre, P., Hazama, A., & Yasui, M. (2005) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0409232102 · Cited by 84
Metadata
- Authors
- Ilan, B., Tajkhorshid, E., Schulten, K., & Voth, G. A.
- Venue
- Proteins: Structure, Function, and Bioinformatics
- Publisher
- Wiley
- Published
- 2004-03-05
- Volume
- 55
- Issue
- 2
- Pages
- 223-228
- ISSN
- 0887-3585 (ISSN-L)
- 1097-0134
- OpenAlex
- W2067628314
- Cited by
- 170
- References
- 1
- FWCI
- 6.34
- Type
- journal article
- Language
- en
- Open access
- closed
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