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Andrejić, Milica [Author] ; Mata, Ricardo [Degree supervisor]; Ryde, Ulf [Degree supervisor]; Clever, Guido [Degree supervisor]

Development of Hybrid QM/QM Local Correlation Methods for the Study of Metal Sites in Biomolecular Catalysis

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https://d-nb.info/107229334X/34

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Göttingen: Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2015
Andrejić, Milica [Author] ; Mata, Ricardo [Degree supervisor]; Mata, Ricardo [Other]; Ryde, Ulf [Other]; Clever, Guido [Other]

Development of hybrid QM/QM local correlation methods for the study of metal sites in biomolecular catalysis

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http://nbn-resolving.org/urn:nbn:de:gbv:7-11858/00-1735-0000-0022-6011-C-5

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2015
Ryde, Ulf

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

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American Chemical Society (ACS), 2017

Published in: Journal of Chemical Theory and Computation
Ryde, Ulf

A fundamental view of enthalpy–entropy compensation

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Royal Society of Chemistry (RSC), 2014

Published in: Med. Chem. Commun.
Ryde, Ulf

Arguments for a narrow species concept in Rubus sect. Corylifolii

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Wiley, 2011

Published in: Nordic Journal of Botany
Ryde, Ulf

Genetic analysis shows thatRubus vikensisis a distinct species with a disjunct distribution

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Wiley, 2010

Published in: Nordic Journal of Botany
Ryde, Ulf

Genetic analysis shows thatRubus vikensisis a distinct species with a disjunct distribution

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Wiley, 2010

Published in: Nordic Journal of Botany
Ryde, Ulf

Accurate metal-site structures in proteins obtained by combining experimental data and quantum chemistry

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Royal Society of Chemistry (RSC), 2007

Published in: Dalton Trans.
Ryde, Ulf

Carboxylate Binding Modes in Zinc Proteins: A Theoretical Study

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Elsevier BV, 1999

Published in: Biophysical Journal
Ryde, Ulf

The coordination chemistry of the structural zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations

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Springer Science and Business Media LLC, 1996

Published in: European Biophysics Journal
Ryde, Ulf

The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations

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Springer Science and Business Media LLC, 1996

Published in: Journal of Computer-Aided Molecular Design
Ryde, Ulf

Molecular dynamics simulations of alcohol dehydrogenase with a four‐ or five‐coordinate catalytic zinc ion

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Wiley, 1995

Published in: Proteins: Structure, Function, and Bioinformatics
Ryde, Ulf

On the role of Glu‐68 in alcohol dehydrogenase

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Wiley, 1995

Published in: Protein Science
Ryde, Ulf

The coordination chemistry of the catalytic zinc ion in alcohol dehydrogenase studied by ab initio quantum chemical calculations

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Wiley, 1994

Published in: International Journal of Quantum Chemistry
Jiang, Hao; Ryde, Ulf

H2 formation from the E2–E4 states of nitrogenase

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Royal Society of Chemistry (RSC), 2024

Published in: Physical Chemistry Chemical Physics
Jiang, Hao; Ryde, Ulf

N2binding to the E0–E4states of nitrogenase

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Royal Society of Chemistry (RSC), 2023

Published in: Dalton Transactions
Jiang, Hao; Ryde, Ulf

Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand

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Wiley, 2022

Published in: Chemistry – A European Journal
Torbjörnsson, Magne; Ryde, Ulf

Comparison of the accuracy of DFT methods for reactions with relevance to nitrogenase

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IOP Publishing, 2021

Published in: Electronic Structure
Ekberg, Vilhelm; Ryde, Ulf

On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies

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American Chemical Society (ACS), 2021

Published in: Journal of Chemical Theory and Computation
Cao, Lili; Ryde, Ulf

N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods

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Springer Science and Business Media LLC, 2020

Published in: JBIC Journal of Biological Inorganic Chemistry

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