Computational Chemistry

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1997
Mark Theoretical study of the electronic spectrum of plastocyanin
Pierloot, Kristine ; De Kerpel, Jan O A ; Ryde, Ulf ^LU and Roos, Björn O. ^LU (1997) In Journal of the American Chemical Society 119(1). p.218-226
- Contribution to journal › Article
Mark On the significance of the trigger reaction in the action of the calicheamicin γ^I ₁ anti-cancer drug
Lindh, Roland ^LU ; Ryde, Ulf ^LU and Schütz, Martin (1997) In Theoretical Chemistry Accounts 97(1). p.203-210
- Contribution to journal › Article
Mark The active-site metal coordination geometry of cadmium-substituted alcohol dehydrogenase : A theoretical interpretation of perturbed angular correlation of γ-ray measurements
Ryde, U. ^LU and Hemmingsen, L. (1997) In Journal of Biological Inorganic Chemistry 2(5). p.567-579
- Contribution to journal › Article
1996
Mark Effects of ions on partitioning of serum albumin and lysozyme in aqueous two-phase systems containing ethylene oxide/propylene oxide co-polymers
Johansson, Hans-Olof ^LU ; Lundh, Gabriella ; Karlström, Gunnar ^LU and Tjerneld, Folke ^LU (1996) In Biochimica et Biophysica Acta. General Subjects 1290(3). p.289-298
- Contribution to journal › Article
Mark The cupric geometry of blue copper proteins is not strained
Ryde, Ulf ^LU ; Olsson, Mats H M ^LU ; Pierloot, Kristine and Roos, Björn O. ^LU (1996) In Journal of Molecular Biology 261(4). p.586-596
- Contribution to journal › Article
Mark The coordination chemistry of the structural zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations
Ryde, Ulf ^LU (1996) In European Biophysics Journal 24(4). p.213-221
- Contribution to journal › Article
Mark The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations
Ryde, Ulf ^LU (1996) In Journal of Computer-Aided Molecular Design 10(2). p.153-164
- Contribution to journal › Article
Mark Ab initio calculations of electric field gradients in cadmium complexes
Hemmingsen, Lars and Ryde, Ulf ^LU (1996) In Journal of Physical Chemistry 100(12). p.4803-4809
- Contribution to journal › Article
1995
Mark On the use of clouding polymers for purifying chemical systems
Karlström, Gunnar ^LU ; Johansson, Hans-Olof ^LU and Tjerneld, Folke ^LU (1995)
- Chapter in Book/Report/Conference proceeding › Book chapter
Mark A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol.
Lorentzon, Johan ^LU ; Malmqvist, Per-Åke ^LU ; Fülscher, Markus ^LU and Roos, Björn O. ^LU (1995) In Theoretica Chimica Acta 91. p.91-108
- Contribution to journal › Article