Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods

On the Convergence of QM/MM Energies

(2011) LiHong Hu et al.   Journal of Chemical Theory and Computation

Microscopic pKaAnalysis of Glu286 in CytochromecOxidase (Rhodobacter sphaeroides): Toward a Calibrated Molecular Model†

(2009) Nilanjan Ghosh et al.   BIOCHEMISTRY

Quantum Chemical Calculation of Type-1 Cu Reduction Potential: Ligand Interaction and Solvation Effect

(2009) Dejun Si et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reproducing Basic pKaValues for Turkey Ovomucoid Third Domain Using a Polarizable Force Field

(2009) Timothy H. Click et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods

(2009) Martin Srnec et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton Transfer at Metal Sites in Proteins Studied by Quantum Mechanical Free-Energy Perturbations

(2008) Markus Kaukonen et al.   Journal of Chemical Theory and Computation

Theoretical determination of absolute free energy of reduction of plastoquinone-9 in photosystem II and of plastoquinone-n in DMF

(2008) Nital Mehta et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

QM/MM−PBSA Method To Estimate Free Energies for Reactions in Proteins

(2008) Markus Kaukonen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress inAb InitioQM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies†

(2008) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Spin−Orbit Coupling on Reduction Potentials of Octahedral Ruthenium(II/III) and Osmium(II/III) Complexes

(2008) Martin Srnec et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY