Computational Chemistry | Lund University Publications

Comparison of methods for deriving atomic charges from the electrostatic potential and moments Sigfridsson, Emma ^LU and Ryde, Ulf ^LU

(1998) In Journal of Computational Chemistry 19(4). p.377-395

Contribution to journal › Scientific review

Theoretical study of the structural and spectroscopic properties of stellacyanin De Kerpel, Jan O A ; Pierloot, Kristine ; Ryde, Ulf ^LU

and Roos, Björn O. ^LU (1998) In The Journal of Physical Chemistry Part B 102(23). p.4638-4647

Contribution to journal › Article

On the relative stability of tetragonal and trigonal Cu(II) complexes with relevance to the blue copper proteins Olsson, Mats H M ^LU ; Ryde, Ulf ^LU

; Roos, Björn O. ^LU and Pierloot, Kristine (1998) In Journal of Biological Inorganic Chemistry 3(2). p.109-125

Contribution to journal › Article

Quantum chemical calculations of the reorganization energy of blue- copper proteins Olsson, Mats H M ^LU ; Ryde, Ulf ^LU

and Roos, Björn O. ^LU (1998) In Protein Science 7(12). p.2659-2668

Contribution to journal › Article

Relation between the structure and spectroscopic properties of blue copper proteins Pierloot, Kristine ; De Kerpel, Jan O A ; Ryde, Ulf ^LU

; Olsson, Mats H M ^LU and Roos, Björn O. ^LU (1998) In Journal of the American Chemical Society 120(50). p.13156-13166

Contribution to journal › Article

Organotitanium-induced stereoselective alkylative endo-cleavage of benzyl pentopyranosides Olsson, Roger ^LU

; Rundström, Pontus ; Persson, Björn ^LU and Frejd, Torbjörn ^LU (1998) In Carbohydrate Research 307(1-2). p.13-18

Contribution to journal › Article

Proteins, Blue Copper: Electronic Spectra Ryde, Ulf ^LU

; Olsson, Mats H. M. ^LU ; Roos, Björn O. ^LU ; Pierloot, Kristine and De Kerpel, Jan O. A. (1998) p.2255-2270

Chapter in Book/Report/Conference proceeding › Book chapter

Effect of solute hydrophobicity on phase behaviour in solutions of thermoseparating polymers Johansson, Hans-Olof ^LU ; Karlström, Gunnar ^LU and Tjerneld, Folke ^LU (1997) In Colloid and Polymer Science 275(5). p.458-466

Contribution to journal › Article

Temperature-induced phase partitioning of peptides in water solutions of ethylene oxide and propylene oxide random copolymers Johansson, Hans-Olof ^LU ; Karlström, Gunnar ^LU and Tjerneld, Folke ^LU (1997) In Biochimica et Biophysica Acta. General Subjects 1335(3). p.315-325

Contribution to journal › Article

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

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

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

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

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

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

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

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

Molecular dynamics simulations of alcohol dehydrogenase with a four‐ or five‐coordinate catalytic zinc ion Ryde, Ulf ^LU

(1995) In Proteins: Structure, Function and Genetics 21(1). p.40-56

Contribution to journal › Article

On the role of Glu‐68 in alcohol dehydrogenase Ryde, Ulf ^LU

(1995) In Protein Science 4(6). p.1124-1132

Contribution to journal › Article

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

A theoretical investigation of the two lowest potential energy surfaces for the reaction C(³P)+NO (²Π) Joakim Persson, B. ; Roos, Björn O. ^LU and Simonson, Margaret ^LU (1995) In Chemical Physics Letters 234(4-6). p.382-389

Contribution to journal › Article

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

A theoretical study of the electronic spectra of pyridine and phosphabenzene Lorentzon, J. ^LU ; Fülscher, M.P. ^LU and Roos, B.O. ^LU (1995) In Theoretica Chimica Acta 92. p.67-81

Contribution to journal › Article

Theoretical Study of the Electronic Spectra of Uracil and Thymine Lorentzon, Johan ^LU ; Fülscher, Markus P. ^LU and Roos, Björn O. ^LU (1995) In Journal of the American Chemical Society 117(36). p.9265-9273

Contribution to journal › Article

The coordination chemistry of the catalytic zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations Ryde, Ulf ^LU

(1994) In International Journal of Quantum Chemistry 52(5). p.1229-1243

Contribution to journal › Article

A simplified amino acid potential for use in structure predictions of proteins Wallqvist, A. and Ullner, M. ^LU (1994) In Proteins: Structure, Function and Bioinformatics 18(3). p.267-280

Contribution to journal › Article

Experimental and Theoretical Study of Phase Separation in Aqueous Solutions of Clouding Polymers and Carboxylic Acids Johansson, Hans-Olof ^LU ; Karlström, Gunnar ^LU and Tjerneld, Folke ^LU (1993) In Macromolecules 26(17). p.4478-4483

Contribution to journal › Article

Ab initio calculation of inner sphere reorganization energies of inorganic redox couples Eberson, Lennart ; González-Luque, Remedios ; Lorentzon, Johan ^LU ; Merchán, Manuela and Roos, Björn O. ^LU (1993) In Journal of the American Chemical Society 115(7). p.2898-2902

Contribution to journal › Article

Oscillations in coupled enzymic reactions at high concentration of enzyme Ryde-Pettersson, Ulf ^LU

(1992) In BBA - Protein Structure and Molecular Enzymology 1119(2). p.118-122

Contribution to journal › Article

Identification of possible two‐reactant sources of oscillations in the Calvin photosynthesis cycle and ancillary pathways Ryde-Pettersson, Ulf ^LU

(1991) In European Journal of Biochemistry 198(3). p.613-619

Contribution to journal › Article

Model studies of the regulation of the Calvin photosynthesis cycle by cytosolic metabolites Pettersson, Gösta ^LU and Ryde-Pettersson, Ulf ^LU

(1990) In Biomedica Biochimica Acta 49(8-9). p.723-732

Contribution to journal › Article

On the mechanistic origin of damped oscillations in biochemical reaction systems Ryde-Pettersson, Ulf ^LU

(1990) In European Journal of Biochemistry 194(2). p.431-436

Contribution to journal › Article

A theoretical treatment of damped oscillations in the transient state kinetics of single‐enzyme reactions Ryde-Pettersson, Ulf ^LU

(1989) In European Journal of Biochemistry 186(1-2). p.145-148

Contribution to journal › Article

On the regulatory significance of inhibitors acting on non‐equilibrium enzymes in the Calvin photosynthesis cycle Pettersson, Gösta ^LU and Ryde-Pettersson, Ulf ^LU

(1989) In European Journal of Biochemistry 182(2). p.373-377

Contribution to journal › Article

Dependence of the Calvin cycle activity on kinetic parameters for the interaction of non‐equilibrium cycle enzymes with their substrates Pettersson, Gösta ^LU and Ryde-Pettersson, Ulf ^LU

(1989) In European Journal of Biochemistry 186(3). p.683-687

Contribution to journal › Article

Metabolites controlling the rate of starch synthesis in the chloroplast of C₃ plants Pettersson, Gösta ^LU and Ryde, Ulf ^LU

(1989) In European Journal of Biochemistry 179(1). p.169-172

Contribution to journal › Article

Effects of metabolite binding to ribulosebisphosphate carboxylase on the activity of the Calvin photosynthesis cycle Pettersson, Gösta ^LU and Ryde-Pettersson, Ulf ^LU

(1988) In European Journal of Biochemistry 177(2). p.351-355

Contribution to journal › Article

A mathematical model of the Calvin photosynthesis cycle Pettersson, Gösta ^LU and Ryde-Pettersson, Ulf ^LU

(1988) In European Journal of Biochemistry 175(3). p.661-672

Contribution to journal › Article

Mechanism of glyceraldehyde‐3‐phosphate transfer from aldolase to glyceraldehyde‐3‐phosphate dehydrogenase Kvassman, Jan ^LU ; Pettersson, Gösta ^LU and Ryde-Pettersson, Ulf ^LU

(1988) In European Journal of Biochemistry 172(2). p.427-431

Contribution to journal › Article

A rapid‐equilibrium model for the control of the Calvin photosynthesis cycle by cytosolic orthophosphate Pettersson, Gösta ^LU and Ryde-Pettersson, Ulf ^LU

(1987) In European Journal of Biochemistry 169(2). p.423-429

Contribution to journal › Article