Ketosteroid Isomerase

Calculation of vibrational shifts of nitrile probes in the active site of ketosteroid isomerase upon ligand binding

159. J. P. Layfield and S. Hammes-Schiffer, “Calculation of vibrational shifts of nitrile probes in the active site of ketosteroid isomerase upon ligand binding,” J. Am. Chem. Soc. 135, 717-725 (2013).

Water in the active site of ketosteroid isomerase

143. P. Hanoian, and S. Hammes-Schiffer, “Water in the active site of ketosteroid isomerase,” Biochemistry 50, 6689-6700 (2011).

Hydrogen bonding in the active site of ketosteroid isomerase: Electronic inductive effects and hydrogen bond coupling

134. P. Hanoian, P. A. Sigala, D. Herschlag, and S. Hammes-Schiffer, “Hydrogen bonding in the active site of ketosteroid isomerase: Electronic inductive effects and hydrogen bond coupling,” Biochemistry 49, 10339-10348 (2010).

Impact of mutation on proton transfer reactions in ketosteroid isomerase: Insights from molecular dynamics simulations.

127. D.K. Chakravorty and S. Hammes-Schiffer, “Impact of mutation on proton transfer reactions in ketosteroid isomerase: Insights from molecular dynamics simulations,” J. Am. Chem. Soc. 132, 7549-7555 (2010).

Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: Analysis of hydrogen bonding, conformational motions, and electrostatics

121. D.K. Chakravorty, A.V. Soudackov, and S. Hammes-Schiffer, “Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: Analysis of hydrogen bonding, conformational motions, and electrostatics,” Biochemistry 48, 10608-10619 (2009).