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).