Coordination numbers for biomolecular hydration: A quantitative method based on pattern recognition analysis of Monte Carlo simulations of aqueous solutions
✍ Scribed by Francis T. Marchese
- Publisher
- John Wiley and Sons
- Year
- 1990
- Tongue
- English
- Weight
- 589 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
coordination numher model (CNM) has been developed that reproduces coordination numbers generated by rigorous Monte Carlo simulations of dilute aqueous solutions. The molecular coordination number is calculated by using the volume of the Voronoi polyhedron surrounding each solute atom and a set of linear least squares fitted parameters. Agreement with simulation data is good, with average deviation of less than 5%. Although CNM is presently parameterized against a simulation database founded on the potential functions of Clementi and coworkers, the method is perfectly general and can be applied to simulation data derived from any potential function form. Finally, the method is fast and can predict coordination numbers within minutes on a microcomputer.