electrostatics

Perspectives on electrostatics and conformational motions in enzyme catalysis

190. P. Hanoian, C. T. Liu, S. Hammes-Schiffer, and S. J. Benkovic, “Perspectives on electrostatics and conformational motions in enzyme catalysis,” Acc. Chem. Res. 48, 482-489 (2015).

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).

Analysis of electrostatics and correlated motions for hydride transfer in dihydrofolate reductase

67. K. F. Wong, J. B. Watney, and S. Hammes-Schiffer, “Analysis of electrostatics and correlated motions for hydride transfer in dihydrofolate reductase,” J. Phys. Chem. B 108, 12231-12241 (2004).