Jimmy Heimdal (Former)

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2012
Mark Convergence of QM/MM free-energy perturbations based on molecular-mechanics or semiempirical simulations.
Heimdal, Jimmy ^LU and Ryde, Ulf ^LU (2012) In Physical chemistry chemical physics : PCCP 14(36). p.12592-12604
- Contribution to journal › Article
2011
Mark Reorganization Energy for Internal Electron Transfer in Multicopper Oxidases.
Hu, LiHong ^LU ; Farrokhnia, Maryam ^LU ; Heimdal, Jimmy ^LU ; Shleev, Sergey ^LU ; Rulisek, Lubomir ^LU and Ryde, Ulf ^LU (2011) In The Journal of Physical Chemistry Part B 115(Online September 28, 2011). p.13111-13126
- Contribution to journal › Article
Mark Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods.
Heimdal, Jimmy ^LU ; Kaukonen, Markus ^LU ; Srnec, Martin ; Rulisek, Lubomir ^LU and Ryde, Ulf ^LU (2011) In ChemPhysChem 12(Online: 29 SEP 2011). p.3337-3347
- Contribution to journal › Article
2010
Mark Calculations of accurate energies in proteins with QM/MM methods
Heimdal, Jimmy ^LU (2010)
- Thesis › Doctoral thesis (compilation)
2009
Mark Do quantum mechanical energies calculated for small models of protein-active sites converge?
Hu, LiHong ^LU ; Eliasson, Jenny ; Heimdal, Jimmy ^LU and Ryde, Ulf ^LU (2009) In Journal of physical chemistry. A 113(43). p.11793-11800
- Contribution to journal › Article
2008
Mark Proton transfer at metal sites in proteins studied by quantum mechanical free-energy perturbations
Kaukonen, Markus ^LU ; Söderhjelm, Pär ^LU ; Heimdal, Jimmy ^LU and Ryde, Ulf ^LU (2008) In Journal of Chemical Theory and Computation 4(6). p.985-1001
- Contribution to journal › Article
Mark The ozone ring closure as a test for multi-state multi-configurational second order perturbation theory (MS-CASPT2)
De Vico, Luca ^LU ; Pegado, Luis ^LU ; Heimdal, Jimmy ^LU ; Söderhjelm, Pär ^LU and Roos, Björn ^LU (2008) In Chemical Physics Letters 461(1-3). p.136-141
- Contribution to journal › Article
Mark QM/MM-PBSA method to estimate free energies for reactions in proteins
Kaukonen, Markus ^LU ; Söderhjelm, Pär ^LU ; Heimdal, Jimmy ^LU and Ryde, Ulf ^LU (2008) In The Journal of Physical Chemistry Part B 112(39). p.12537-12548
- Contribution to journal › Article
Mark Protonation of the proximal histidine ligand in heme peroxidases.
Heimdal, Jimmy ^LU ; Rydberg, Patrik ^LU and Ryde, Ulf ^LU (2008) In The Journal of Physical Chemistry Part B 112(8). p.2501-2510
- Contribution to journal › Article
Mark A comparison of the tetrapyrrole cofactors in nature and their tuning by axial ligands
Jensen, Kasper P. ; Rydberg, Patrik ^LU ; Heimdal, Jimmy ^LU and Ryde, Ulf ^LU (2008) p.27-56
- Chapter in Book/Report/Conference proceeding › Book chapter