Free Energy of Association of the K+:18-Crown-6 Complex in Water: A New Molecular Dynamics Study

We present a study of free energy profile, or potential of mean force (pmf), for the association of K[sup +] to 18-crown-6 in water. The counterion Cl[sup -] is included, and all long-range interactions are computed via the Ewald summation method. The present results indicate that the minimum free e...

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Veröffentlicht in:	Journal of physical chemistry (1952) 1995-01, Vol.99 (1), p.55-58
Hauptverfasser:	Dang, Liem X, Kollman, Peter A
Format:	Artikel
Sprache:	eng
Schlagworte:	661300 > Other Aspects of Physical Science-- (1992-) 990200 > Mathematics & Computers CHARGED PARTICLES CHEMICAL REACTIONS CHLORINE IONS CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS COMPILED DATA COMPLEXES COMPUTERIZED SIMULATION CROWN ETHERS DATA ENERGY ETHERS FREE ENERGY GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE HYDROGEN COMPOUNDS INFORMATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY IONS NUMERICAL DATA ORGANIC COMPOUNDS ORGANIC OXYGEN COMPOUNDS OXYGEN COMPOUNDS PHYSICAL PROPERTIES POTASSIUM IONS SIMULATION THERMODYNAMIC PROPERTIES 400201 > Chemical & Physicochemical Properties WATER
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