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The Journal of Physical Chemistry. A|February 7, 2024
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]- Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body MethodsVictor P Vysotskiy, Claudia Filippi, Ulf RydeActa Crystallographica. Section D, Structural Biology|October 6, 2020
Automated orientation of water molecules in neutron crystallographic structures of proteinsAxl Eriksson, Octav Caldararu, Ulf Ryde, et al.The Journal of Physical Chemistry. B|June 4, 2015
Catalytic Cycle of Multicopper Oxidases Studied by Combined Quantum- and Molecular-Mechanical Free-Energy Perturbation MethodsJilai Li, Maryam Farrokhnia, Lubomír Rulíšek, et al.The Journal of Chemical Physics|January 15, 2008
Accuracy of typical approximations in classical models of intermolecular polarizationPär Söderhjelm, Anders Ohrn, Ulf Ryde, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|September 22, 2009
A combined computational and experimental investigation of the [2Fe-2S] cluster in biotin synthaseMichael G G Fuchs, Franc Meyer, Ulf RydeJournal of Chemical Theory and Computation|December 24, 2021
Fast Approximate but Accurate QM/MM Interactions for Polarizable EmbeddingPeter Reinholdt, Jacob Kongsted, Filippo LippariniBiochemistry|August 18, 2016
Computational Analysis of Sterol Ligand Specificity of the Niemann Pick C2 ProteinVasanthanathan Poongavanam, Jacob Kongsted, Daniel WüstnerACS Omega|December 24, 2019
Computational Modeling Explains the Multi Sterol Ligand Specificity of the N-Terminal Domain of Niemann-Pick C1-Like 1 ProteinVasanthanathan Poongavanam, Jacob Kongsted, Daniel WüstnerThe Journal of Physical Chemistry. B|September 11, 2008
QM/MM-PBSA method to estimate free energies for reactions in proteinsMarkus Kaukonen, Pär Söderhjelm, Jimmy Heimdal, et al.The Journal of Chemical Physics|January 11, 2007
Performance of density functionals for first row transition metal systemsKasper P Jensen, Björn O Roos, Ulf RydePageof 47