electrostatics

Propensity for proton relay and electrostatic impact of protein reorganization in Slr1694 BLUF photoreceptor

242. J. J. Goings, C. R. Reinhardt, and S. Hammes-Schiffer, “Propensity for proton relay and electrostatic impact of protein reorganization in Slr1694 BLUF photoreceptor,” J. Am. Chem. Soc. (in press). 

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).