Streamlining Linear Free Energy Relationships of Proteins through Dimensionality Analysis and Linear Modeling.

ABSTRACT: Linear free energy relationships (LFERs) are pivotal in predicting protein-water partition coefficients, with traditional one-parameter (1p-LFER) models often based on octanol. However, their limited scope has prompted a shift toward the more comprehensive but parameter-intensive Abraham solvation-based poly-parameter (pp-LFER) approach. This study introduces a two-parameter (2p-LFER) model, aiming to balance simplicity and predictive accuracy. We showed that the complex six-dimensional intermolecular interaction space, defined by the six Abraham solute descriptors, can be efficiently simplified into two key dimensions. These dimensions are effectively represented by the octanol-water (log K_ow) and air-water (log K_aw) partition coeff

SUBMITTER: Khawar MI 

PROVIDER: S-EPMC11683862 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature