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Journal of Physical Chemistry B

Volumn 116, Issue 27, 2012, Pages 7994-7995

  Rogers, David M ^a   Rempe, Susan B ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84863821549     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp3042582     Document Type: Note

References (11)

1. Rogers, D. M.; Rempe, S. B. Probing the thermodynamics of competitive ion binding using minimum energy structures J. Phys. Chem. B 2011, 115, 9116-9129
2. Pratt, L. R.; Rempe, S. B. Quasi-chemical theory and implicit solvent models for simulations. In Simulation and Theory of Electrostatic Interactions in Solution; Hummer, G.; Pratt, L. R., Eds.; AIP Press: New York, 1999; pp 172-201.
3. Beck, T. L.; Paulaitis, M. E.; Pratt, L. R. The potential distribution theorem and models of molecular solutions; Cambridge University Press: New York, 2006.
4. Asthagiri, D.; Dixit, P. D.; Merchant, S.; Paulaitis, M. E.; Pratt, L. R.; Rempe, S. B.; Varma, S. Ion selectivity from local configurations of ligands in solutions and ion channels Chem. Phys. Lett. 2010, 485, 1-7
5. Varma, S.; Rempe, S. B. Structural transitions in ion coordination driven by changes in competition for ligand binding J. Am. Chem. Soc. 2008, 130, 15405-15419
6. a in carbonic anhydrase. Biochemistry 2012, in press.
7. Rogers, D. M.; Jiao, D.; Pratt, L. R.; Rempe, S. B. Structural models and molecular thermodynamics of hydration of ions and small molecules. Annu. Rep. Comput. Chem. 2012, in press.
8. Varma, S.; Rempe, S. B. Tuning ion coordination architectures to enable selective partitioning Biophys. J. 2007, 93, 1093-1099
9. + selectivity in K channels and valinomycin: Over-coordination versus cavity-size constraints J. Mol. Biol. 2008, 376, 13-22
10. + selectivity in membrane transport J. Gen. Physiol. 2011, 137, 479-488
11. Yu, H.; Noskov, S. Y.; Roux, B. Two mechanisms of ion selectivity in protein binding sites Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 20329-20334