Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 119, Issue 16, Pages 5124-5131Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp511300u
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Funding
- US National Science Foundation [DBI-0953839]
- National Natural Science Foundation of China [11304123, 11374234]
- Div Of Biological Infrastructure
- Direct For Biological Sciences [0953839] Funding Source: National Science Foundation
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Urea transporters are a family of membrane proteins that transport urea molecules across cell membranes and play important roles in a variety of physiological processes. Although the crystal structure of bacterial urea channel dvUT has been solved; there lacks an understanding cif the dynamics of urea transport in dvUT. In this Study, by using Molecular dynamics simulations, Monte Carlo methods, and the adaptive biasing force approach, we built the equilibrium structure of dvUT, calculated the variation hi the free energy of urea, determined the urea-binding sites of dvUT, gained insight into the microscopic process of urea transport, and studied the Water permeability in dvUT including the analysis of a water chain in the pore. The strategy used in this work can be applied to studying transport behaviors of other membrane proteins.
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