Empirical prediction of protein pKa values with residue mutation.

Abstract excerpt

A fast, empirical method, Mut-pKa, is presented for predicting the pKa values of ionizable residues in proteins based on mutation. The method compares the effect of mutating each residue that may act as a hydrogen bond donor or acceptor for the ionizable residue. The energetic effect of each type of mutation, along with a desolvation measure and the overall background charge, is fit against pKa data for histidine...

Topics

• Amino Acids
• Enzymes
• Hydrogen-Ion Concentration
• Kinetics
• Models, Chemical
• Molecular Dynamics Simulation
• Mutation
• Static Electricity