Free energy of association of the K[sup +]: 18-Crown-6 complex in water: A new molecular dynamics study

Journal Article · Thu Jan 05 04:00:00 EST 1995 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100001a011· OSTI ID:6582543

Dang, L X ^[1]; Kollman, P A ^[2]

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1. Pacific Northwest lab., Richland, WA (United States)
2. Univ. of California, San Francisco, CA (United States)

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 energy is located at the crown ether center of mass and similar to the complex observed in the solid state or simulated in vacuo. In addition, the crown ether retains its D[sub 3d] geometry with a small fluctuation throughout the simulations. The calculated binding free energy, and the corresponding association constant, compare reasonably with experimental measurements made on the same system. 14 refs., 5 figs., 2 tabs.

• DOE Contract Number: AC06-76RL01830
• OSTI ID: 6582543
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 99:1; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
661300 -- Other Aspects of Physical Science-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
CHARGED PARTICLES
CHEMICAL REACTIONS
CHLORINE IONS
COMPILED DATA
COMPLEXES
COMPUTERIZED SIMULATION
CROWN ETHERS
DATA
ENERGY
ETHERS
FREE ENERGY
HYDROGEN COMPOUNDS
INFORMATION
IONS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
POTASSIUM IONS
SIMULATION
THERMODYNAMIC PROPERTIES
WATER