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Publications by Ulf Ryde

Computational Modelling of Oxygenation Processes in Enzymes and Biomimetic Model Complexes

Chemical Communications

Materials Chemistry

Magnetic Materials

English

How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? The Curse of Exponential Averaging

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

English

Relative Ligand-Binding Free Energies Calculated From Multiple Short QM/MM MD Simulations

Journal of Chemical Theory and Computation

Theoretical Chemistry

Computer Science Applications

English

The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant

Journal of Chemical Information and Modeling

Computer Science Applications

Chemical Engineering

Information Sciences

English

Extremely Large Differences in DFT Energies for Nitrogenase Models

Physical Chemistry Chemical Physics

Theoretical Chemistry

English

Does DFT-D Estimate Accurate Energies for the Binding of Ligands to Metal Complexes?

Dalton Transactions

Inorganic Chemistry

English

Insight Into the Reaction Mechanism of Lipoyl Synthase: A QM/MM Study

Journal of Biological Inorganic Chemistry

Inorganic Chemistry

English

Is Density Functional Theory Accurate for Lytic Polysaccharide Monooxygenase Enzymes?

Dalton Transactions

Inorganic Chemistry

English

Multireference Ab Initio Calculations Ofgtensors for Trinuclear Copper Clusters in Multicopper Oxidases

Journal of Physical Chemistry B

Theoretical Chemistry

Materials Chemistry

English

Protonation States of Homocitrate and Nearby Residues in Nitrogenase Studied by Computational Methods and Quantum Refinement

Journal of Physical Chemistry B

Theoretical Chemistry

Materials Chemistry

English