Proton transfer

Effect of Protonation upon Electronic Coupling in the Mixed Valence and Mixed Protonated Complex, [Ni(2,3-pyrazinedithiol)2]

204. S. Kennedy, P. Goyal, M. Kozar, H. Yennawar, S. Hammes-Schiffer, and B. Lear “Effect of protonation upon electron coupling in the mixed valence and mixed protonated complex, [Ni(2,3-pyrazinedithiol)2],” Inorg. Chem. 55, 1433-1445 (2016).

Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion

200. A. V. Soudackov and S. Hammes-Schiffer, “Nonadiabatic rate constants for proton transfer and proton-coupled electron transfer reactions in solution: Effects of quadratic term in the vibronic coupling expansion,” J. Chem. Phys. 143, 194101 (2015).

Escherichia coli dihydrofolate reductase catalyzed proton and hydride transfers: Temporal order and the roles of Asp27 and Tyr100

185. C. T. Liu, K. Francis, J. Layfield, X. Huang, S. Hammes-Schiffer, A. Kohen, and S. J. Benkovic, “Escherichia coli dihydrofolate reductase catalyzed proton and hydride transfers: Temporal order and the roles of Asp27 and Tyr100,” Proc. Natl. Acad. Sci. USA (in press).

Charge-transfer exicted states and proton transfer in model guanine-cytosine DNA duplexes in water

169. C. Ko and S. Hammes-Schiffer, “Charge-transfer excited states and proton transfer in model guanine-cytosine DNA duplexes in water,” J. Phys. Chem. Lett. 4, 2540-2545 (2013).

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).

Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath

85. S. Y. Kim and S. Hammes-Schiffer, “Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath,” J. Chem. Phys. 124, 244102 (2006).

Molecular dynamics of excited state intramolecular proton transfer: 2-(2′-hydroxyphenyl)-4-methyloxazole in gas phase, solution and protein environments

65. O. Vendrell, M. Moreno, J. M. Lluch, and S. Hammes-Schiffer, “Molecular dynamics of excited state intramolecular proton transfer: 2-(2′-hydroxyphenyl)-4-methyloxazole in gas phase, solution and protein environments,” J. Phys. Chem. B 108, 6616-6623 (2004).

Hybrid approach for the dynamical simulation of proton and hydride transfer in solution and proteins

46. S. Hammes-Schiffer and S. R. Billeter, “Hybrid approach for the dynamical simulation of proton and hydride transfer in solution and proteins,” Int. Rev. Phys. Chem. 20, 591-616 (2001).

Theoretical formulation for electron transfer coupled to multiple protons: Application to amidinium-carboxylate interfaces

45. I. Rostov and S. Hammes-Schiffer, “Theoretical formulation for electron transfer coupled to multiple protons: Application to amidinium-carboxylate interfaces,” J. Chem. Phys. 115, 285-296 (2001).