Carolyn A. Fitch

Experimental pK(a) values of buried residues: analysis with continuum methods and role of water penetration.

Fitch, Carolyn A, Karp, Daniel A, Lee, Kelly K, Stites, Wesley E, Lattman, Eaton E

Lys-66 and Glu-66, buried in the hydrophobic interior of staphylococcal nuclease by mutagenesis, titrate with pK(a) values of 5.7 and 8.8, respectively (Dwyer et al., Biophys. J. 79:1610-1620;...

Experimental pK(a) values of buried residues: analysis with continuum methods and role of water penetration.

Fitch, Carolyn A, Karp, Daniel A, Lee, Kelly K, Stites, Wesley E, Lattman, Eaton E

Lys-66 and Glu-66, buried in the hydrophobic interior of staphylococcal nuclease by mutagenesis, titrate with pK(a) values of 5.7 and 8.8, respectively (Dwyer et al., Biophys. J. 79:1610-1620;...

High Apparent Dielectric Constant Inside a Protein Reflects Structural Reorganization Coupled to the Ionization of an Internal Asp

Karp, Daniel A., Gittis, Apostolos G., Stahley, Mary R., Fitch, Carolyn A., Stites, Wesley E.

The dielectric properties of proteins are poorly understood and difficult to describe quantitatively. This limits the accuracy of methods for structure-based calculation of electrostatic energies and...

Distance dependence and salt sensitivity of pairwise, coulombic interactions in a protein

Lee, Kelly K., Fitch, Carolyn A.

Histidine pKa values were measured in charge-reversal (K78E, K97E, K127E, and K97E/K127E) and charge-neutralization (E10A, E101A, and R35A) mutants of staphylococcal nuclease (SNase) by 1H-NMR...

Role of Flexibility and Polarity as Determinants of the Hydration of Internal Cavities and Pockets in Proteins

Damjanović, Ana, Schlessman, Jamie L., Fitch, Carolyn A., García, Angel E.

Molecular dynamics simulations of Staphylococcal nuclease and of 10 variants with internal polar or ionizable groups were performed to investigate systematically the molecular determinants of...