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2010
Mark How to obtain statistically converged MM/GBSA results.
Genheden, Samuel ^LU and Ryde, Ulf ^LU (2010) In Journal of Computational Chemistry 31(Online 13 Jul 2009). p.837-846
- Contribution to journal › Article
Mark Software News and Update MOLCAS 7: The Next Generation
Aquilante, Francesco ; De Vico, Luca ; Ferre, Nicolas ; Ghigo, Giovanni ; Malmqvist, Per-Åke ^LU ; Neogrady, Pavel ; Pedersen, Thomas Bondo ; Pitonak, Michal ; Reiher, Markus and Roos, Björn ^LU , et al. (2010) In Journal of Computational Chemistry 31(1). p.224-247
- Contribution to journal › Scientific review
Mark A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability.
Holt, Asbjörn ^LU ; Boström, Jonas ^LU ; Karlström, Gunnar ^LU and Lindh, Roland ^LU (2010) In Journal of Computational Chemistry 31(8). p.1583-1591
- Contribution to journal › Article
2009
Mark Conformational dependence of charges in protein simulations
Söderhjelm, Pär ^LU and Ryde, Ulf ^LU (2009) In Journal of Computational Chemistry 30(5). p.750-760
- Contribution to journal › Article
2008
Mark Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability.
Holt, Asbjörn ^LU and Karlström, Gunnar ^LU (2008) In Journal of Computational Chemistry 29(12). p.2033-2038
- Contribution to journal › Article
Mark Induction correction model for rotation of two or three dihedral angles.
Holt, Asbjörn ^LU and Karlström, Gunnar ^LU (2008) In Journal of Computational Chemistry 29(12). p.1905-1911
- Contribution to journal › Article
Mark An intramolecular induction correction model of the molecular dipole moment.
Holt, Asbjörn ^LU and Karlström, Gunnar ^LU (2008) In Journal of Computational Chemistry 29(7). p.1084-1091
- Contribution to journal › Article
2007
Mark Accuracy of distributed multipoles and polarizabilities: Comparison between the LoProp and MpProp models
Söderhjelm, Pär ^LU ; Krogh, Jesper Wisborg ^LU ; Karlström, Gunnar ^LU ; Ryde, Ulf ^LU and Lindh, Roland ^LU (2007) In Journal of Computational Chemistry 28(6). p.1083-1090
- Contribution to journal › Article
2006
Mark The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations
Rulisek, Lubomir ^LU ; Jensen, Kasper ^LU ; Lundgren, Kristoffer and Ryde, Ulf ^LU (2006) In Journal of Computational Chemistry 27(12). p.1398-1414
- Contribution to journal › Article
Mark PROFASI: A Monte Carlo simulation package for protein folding and aggregation
Irbäck, Anders ^LU and Mohanty, Sandipan ^LU (2006) In Journal of Computational Chemistry 27(13). p.1548-1555
- Contribution to journal › Article

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