Computer Simulation of Proton Solvation and Transport in Aqueous and Biomolecular Systems
β Scribed by Gregory A. Voth
- Publisher
- John Wiley and Sons
- Year
- 2006
- Weight
- 8 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0931-7597
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A potential energy model is developed to study the intramolecular proton transfer in the enol form of acetylacetone. It makes use of the empirical valence bond approach developed by Warshel to combine standard molecular mechanics potentials for the reactant and product states to reproduce the interc
## Abstract The βcondensedβ counterions which characterize highβchargeβdensity polyelectrolyte solutions can be analyzed into two subpopulations: (1) siteβbound counterions and (2) atmospherically entrapped counterions. The distinction is achieved experimentally by combining the data from selfβdiff