Calculation of binding isotherms for heterogeneous polymers

Area of Science:

• Statistical mechanics
• Computational chemistry
• Polymer science

Background:

• Calculating small molecule-polymer binding equilibria is complex, especially with non-equivalent binding sites and interacting molecules.
• Aperiodic binding site sequences, common in natural materials, pose significant computational challenges.
• Existing methods struggle with the heterogeneity and interactions inherent in many polymer binding systems.

Purpose of the Study:

• To present a robust computational method for calculating binding equilibria in complex polymer systems.
• To demonstrate the efficacy of random-number methods for solving challenging binding problems.
• To provide a framework applicable to real-world systems like drug-DNA interactions.

Main Methods:

• Utilizing the matrix method of statistical mechanics.
• Employing random-number methods on high-speed digital computers.
• Illustrating the approach with a specific computational example.

Main Results:

• The random-number method accurately solves complex binding equilibria problems.
• The approach is effective even for aperiodic binding site sequences.
• Demonstrated applicability to systems like actinomycin, Hg-, and acridine dye binding to DNA.

Conclusions:

• Random-number computational methods offer a powerful and accurate solution for complex polymer binding equilibria.
• This approach overcomes limitations of traditional methods for heterogeneous and aperiodic systems.
• The developed methods have broad implications for understanding molecular interactions in biological and material sciences.