PyBindingCurve, Simulation, and Curve Fitting to Complex Binding Systems at Equilibrium.

ABSTRACT: Understanding multicomponent binding interactions in protein-ligand, protein-protein, and competition systems is essential for fundamental biology and drug discovery. Hand-deriving equations quickly become unfeasible when the number of components is increased, and direct analytical solutions only exist to a certain complexity. To address this problem and allow easy access to simulation, plotting, and parameter fitting to complex systems at equilibrium, we present the Python package PyBindingCurve. We apply this software to explore homodimer and heterodimer formations culminating in the discovery that under certain conditions, homodimers are easier to break with an inhibitor than heterodimers and may also be more readily depleted. This is a potentially valuable and overlooked phenomenon of

SUBMITTER: Shave S 

PROVIDER: S-EPMC8243321 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature