Computation of physiochemical parameters, inter alia, pH, in complex (bio)chemical systems

Area of Science:

• Biochemistry
• Physical Chemistry
• Computational Chemistry

Background:

• Complex biochemical systems require accurate physicochemical parameter calculations for equilibrium analysis.
• Existing methods for determining parameters like pH and ionic strength can be complex and computationally intensive.

Purpose of the Study:

• To develop a generalized computational model for determining physicochemical parameters in complex biochemical systems at equilibrium.
• To simplify the calculation of pH, charge, and ionic strength, providing a unique equilibrium state.

Main Methods:

• Derivation of generic equations and algorithms based on thermodynamic constants and system composition.
• Incorporation of innovations such as polyacidity constants and simplified activity corrections.
• Development of an iterative process for pH determination and computation of global parameters.

Main Results:

• The model successfully computes pH, acid-base partitions, global charge, molar mean charges, and ionic strength.
• A unique equilibrium state, including a specific pH value, is consistently determined.
• Computed values demonstrated strong agreement with experimental measurements, validating the model's accuracy.

Conclusions:

• The developed model offers a simplified and accurate approach to calculating physicochemical parameters in complex biochemical systems.
• The algorithms are versatile, applicable manually or via digital programs, enhancing accessibility for researchers.
• This work provides a robust tool for understanding and predicting the behavior of chemical species in equilibrium.