Impact of distal mutation on hydrogen transfer interface and substrate conformation in soybean lipoxygenase

126. S. J. Edwards, A. V. Soudackov, and S. Hammes-Schiffer, “Impact of distal mutation on hydrogen transfer interface and substrate conformation in soybean lipoxygenase,” J. Phys. Chem. B 114, 6653-6660 (2010).

Electrochemical proton-coupled electron transfer of an osmium aquo complex: Theoretical analysis of asymmetric Tafel plots and transfer coefficients

124. M. K. Ludlow, A. V. Soudackov, and S. Hammes-Schiffer, “Electrochemical proton-coupled electron transfer of an osmium aquo complex: Theoretical analysis of asymmetric Tafel plots and transfer coefficients,” J. Am. Chem. Soc. 132, 1234-1235 (2010).

Dynamics of photoinduced proton-coupled electron transfer at molecule-semiconductor interfaces: A reduced density approach

122. C. Venkataraman, A.V. Soudackov, and S. Hammes-Schiffer, “Dynamics of photoinduced proton-coupled electron transfer at molecule-semiconductor interfaces: A reduced density approach,” J. Phys. Chem. C114, 487-496 (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).

Driving force dependence of rates for nonadiabatic proton and proton-coupled electron transfer: Conditions for inverted region behavior

120. S.J. Edwards, A.V. Soudackov, and S. Hammes-Schiffer, “Driving force dependence of rates for nonadiabatic proton and proton-coupled electron transfer: Conditions for inverted region behavior,” J. Phys. Chem. B 113, 14545-14548 (2009).

Photoinduced homogeneous proton-coupled electron transfer: Model study of isotope effects on reaction dynamics

119. C. Venkataraman, A.V. Soudackov, and S. Hammes-Schiffer, “Photoinduced homogeneous proton-coupled electron transfer: Model study of isotope effects on reaction dynamics,” J. Chem. Phys. 131, 154502 (2009).

Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation

114. M. K. Ludlow, A.V. Soudackov, and S. Hammes-Schiffer, “Theoretical analysis of the unusual temperature dependence of the kinetic isotope effect in quinol oxidation,” J. Am. Chem. Soc. 131, 7094-7102 (2009).

Computational approach for ranking mutant enzymes according to catalytic reaction rates

113. M. Kumarasiri, G.A. Baker, A.V. Soudackov, and S. Hammes-Schiffer, “Computational approach for ranking mutant enzymes according to catalytic reaction rates,” J. Phys. Chem. B 113, 3579-3583 (2009).

Analysis of kinetic isotope effects for proton-coupled electron transfer reactions

110. S.J. Edwards, A.V. Soudackov, and S. Hammes-Schiffer, “Analysis of kinetic isotope effects for proton-coupled electron transfer reactions,” J. Phys. Chem. A 113, 2117-2126 (2009).

Implementation of umbrella integration within the framework of the empirical valence bond approach

107. D.K. Chakravorty, M. Kumarasiri, A.V. Soudackov, and S. Hammes-Schiffer, “Implementation of umbrella integration within the framework of the empirical valence bond approach,” J. Chem. Theory Comput. 4, 1974-1990 (2008).