AMOEBA Force Field Trajectories Improve Predictions of Accurate pK_a Values of the GFP Fluorophore: The Importance of Polarizability and Water Interactions.

ABSTRACT: Precisely quantifying the magnitude, direction, and biological functions of electric fields in proteins has long been an outstanding challenge in the field. The most widely implemented experimental method to measure such electric fields at a particular residue in a protein has been through changes in pK_a of titratable residues. While many computational strategies exist to predict these values, it has been difficult to do this accurately or connect predicted results to key structural or mechanistic features of the molecule. Here, we used experimentally determined pK_a values of the fluorophore in superfolder green fluorescent protein (GFP) with amino acid mutations made at position Thr 203 to evaluate the pK_a prediction ability of molecul

SUBMITTER: Lin YC 

PROVIDER: S-EPMC10851343 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature