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- 2012
-
Mark
Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
(
- Contribution to journal › Article
- 2011
-
Mark
Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
(
- Contribution to journal › Article
-
Mark
Reorganization Energy for Internal Electron Transfer in Multicopper Oxidases.
(
- Contribution to journal › Article
- 2010
-
Mark
Calculations of accurate energies in proteins with QM/MM methods
2010)(
- Thesis › Doctoral thesis (compilation)
- 2009
-
Mark
Do quantum mechanical energies calculated for small models of protein-active sites converge?
(
- Contribution to journal › Article
- 2008
-
Mark
Protonation of the proximal histidine ligand in heme peroxidases.
(
- Contribution to journal › Article
-
Mark
QM/MM-PBSA method to estimate free energies for reactions in proteins
(
- Contribution to journal › Article
-
Mark
The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)
(
- Contribution to journal › Article
-
Mark
Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
(
- Contribution to journal › Article
-
Mark
A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
2008) p.27-56(
- Chapter in Book/Report/Conference proceeding › Book chapter