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List of works by Ville R. I. Kaila

A Protonated Water Cluster as a Transient Proton-Loading Site in Cytochrome c Oxidase

scientific article published on 19 August 2016

A combined quantum chemical and crystallographic study on the oxidized binuclear center of cytochrome c oxidase

scientific article

A methylated lysine is a switch point for conformational communication in the chaperone Hsp90

scientific article published on 05 March 2020

A switch point in the molecular chaperone Hsp90 responding to client interaction.

scientific article published on 16 April 2018

Ab Initio, Density Functional Theory, and Semi-Empirical Calculations ⬇️

scientific article published on 01 January 2013

Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I

scientific article published on 01 March 2019

Accessory NUMM (NDUFS6) subunit harbors a Zn-binding site and is essential for biogenesis of mitochondrial complex I.

scientific article published on 20 April 2015

Author Correction: A methylated lysine is a switch point for conformational communication in the chaperone Hsp90

scientific article published on 21 July 2020

Autophosphorylation activates c-Src kinase through global structural rearrangements

scientific article published on 22 July 2019

Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores

scientific article published on 25 July 2011

Benchmarking the Performance of Time-Dependent Density Functional Theory Methods on Biochromophores

scientific article published on 26 December 2019

Catalytic mechanism and molecular engineering of quinolone biosynthesis in dioxygenase AsqJ.

scientific article

Charge parameterization of the metal centers in cytochromecoxidase

scientific article published on 01 April 2008

Conformational Selection of Dimethylarginine Recognition by the Survival Motor Neuron Tudor Domain

scientific article published on 5 October 2017

Conformational Selection of Dimethylarginine Recognition by the Survival Motor Neuron Tudor Domain

Conformational dynamics modulate the catalytic activity of the molecular chaperone Hsp90

scientific article published on 16 March 2020

Conformational processing of oncogenic v-Src kinase by the molecular chaperone Hsp90.

scientific article published on 8 June 2015

Contradictions in X-ray structures of intermediates in the photocycle of photoactive yellow protein.

scientific article published on April 2014

Conversion of light-energy into molecular strain in the photocycle of the photoactive yellow protein.

scientific article published on 4 January 2016

Correlating kinetic and structural data on ubiquinone binding and reduction by respiratory complex I.

scientific article

Corrigendum: Selective Inhibitors of FKBP51 Employ Conformational Selection of Dynamic Invisible States

scientific article published on 20 August 2019

Coupled-cluster studies of extensive green fluorescent protein models using the reduced virtual space approach.

scientific article published on 9 February 2015

Dewetting transitions coupled to K-channel activation in cytochrome oxidase

Dynamic water networks in cytochrome cbb3 oxidase ⬇️

scientific article published on September 22, 2011

Dynamics of the glutamic acid 242 side chain in cytochrome c oxidase

article

Electric field modulated redox-driven protonation and hydration energetics in energy converting enzymes

scientific article published on 01 May 2019

Electrostatic spectral tuning mechanism of the green fluorescent protein

scientific article published in April 2013

Electrostatics, hydration, and proton transfer dynamics in the membrane domain of respiratory complex I

scientific article

Energetics and Dynamics of Proton-Coupled Electron Transfer in the NADH/FMN Site of Respiratory Complex I

scientific article published on 27 March 2019

Energetics and dynamics of a light-driven sodium-pumping rhodopsin

scientific article

Energetics and dynamics of proton transfer reactions along short water wires.

scientific article published on 23 June 2011

Energetics of Direct and Water-Mediated Proton-Coupled Electron Transfer ⬇️

scientific article published on November 9, 2011

Exploring the Light-Capturing Properties of Photosynthetic Chlorophyll Clusters Using Large-Scale Correlated Calculations.

scientific article published on 6 May 2016

Exploring the catalytic cascade of cembranoid biosynthesis by combination of genetic engineering and molecular simulations

scientific article published on 25 June 2020

Fe-chitosan complexes for oxidative degradation of emerging contaminants in water: Structure, activity, and reaction mechanism

scientific article published on 24 November 2020

Functional Water Wires Catalyze Long-Range Proton Pumping in the Mammalian Respiratory Complex I

scientific article published on 16 December 2020

Global collective motions in the mammalian and bacterial respiratory complex I.

scientific article published on 5 February 2018

Glutamic acid 242 is a valve in the proton pump of cytochrome c oxidase.

scholarly article

How cardiolipin modulates the dynamics of respiratory complex I

scientific article published on 20 March 2019

How inter-subunit contacts in the membrane domain of complex I affect proton transfer energetics

scientific article published on 05 June 2018

Hsp90 dependence of a kinase is determined by its conformational landscape

scientific article published on 14 March 2017

Hydrogen-bond strengths by magnetically induced currents

scientific article published on 12 November 2010

Interheme electron tunneling in cytochrome c oxidase

scientific article

Ion Binding and Selectivity of the Na+/H+ Antiporter MjNhaP1 from Experiment and Simulation

scientific article published on 02 January 2020

Linear Energy Relationships in Ground State Proton Transfer and Excited State Proton-Coupled Electron Transfer

Long-range proton-coupled electron transfer in biological energy conversion: towards mechanistic understanding of respiratory complex I.

scientific article published in April 2018

Mechanism and energetics by which glutamic acid 242 prevents leaks in cytochrome c oxidase.

scientific article published on 3 May 2009

Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC

scientific article published in 2023

Molecular dynamics and structural models of the cyanobacterial NDH-1 complex

Molecular mechanism of polyketide shortening in anthraquinone biosynthesis of Photorhabdus luminescens

scientific article published on 14 May 2019

New perspectives on proton pumping in cellular respiration.

scientific article

Oxidative Unfolding of the Rubredoxin Domain and the Natively Disordered N-terminal Region Regulate the Catalytic Activity of Mycobacterium tuberculosis Protein Kinase G. ⬇️

scientific article

Prevention of leak in the proton pump of cytochrome c oxidase

scientific article published on 29 March 2008

Protein-Induced Color Shift of Carotenoids in β-Crustacyanin

scientific article

Proton Release Reactions in the Inward H<sup>+</sup> Pump <i>Ns</i>XeR

scientific article published in 2023

Proton-coupled electron transfer in cytochrome oxidase.

scientific article

Quantum Chemical and QM/MM Models in Biochemistry

scientific article published on 01 January 2019

Reciprocal Coupling in Chemically Fueled Assembly: A Reaction Cycle Regulates Self-Assembly and Vice Versa

scientific article published on 25 November 2020

Redox-coupled proton pumping drives carbon concentration in the photosynthetic complex I

scientific article published on 24 January 2020

Redox-coupled proton transfer in the active site of cytochrome cbb3.

scientific article published on 7 March 2010

Redox-coupled quinone dynamics in the respiratory complex I

article published in the Proceedings of the National Academy of Sciences of the United States of America

Redox-coupled substrate water reorganization in the active site of Photosystem II-The role of calcium in substrate water delivery.

scientific article published on 27 January 2016

Redox-induced activation of the proton pump in the respiratory complex I.

scientific article

Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems

scientific article published in June 2011

Selective Inhibitors of FKBP51 Employ Conformational Selection of Dynamic Invisible States

scientific article published on 05 June 2019

Site-specific ubiquitylation and SUMOylation using genetic-code expansion and sortase

scientific article published on 15 February 2019

Spectral tuning of rhodopsin and visual cone pigments.

scientific article published on 7 February 2014

Stabilization of the peroxy intermediate in the oxygen splitting reaction of cytochrome cbb3 ⬇️

scientific article published on February 20, 2011

Structural snapshots of the minimal PKS system responsible for octaketide biosynthesis

scientific article published on 06 July 2020

Structure of a ribonucleotide reductase R2 protein radical

scientific article published on 11 October 2023

Structure of inhibitor-bound mammalian complex I

scientific article published on 16 October 2020

Symmetry-related proton transfer pathways in respiratory complex I.

scientific article published on 17 July 2017

Terminal Electron-Proton Transfer Dynamics in the Quinone Reduction of Respiratory Complex I.

scientific article

The chemistry of the CuB site in cytochrome c oxidase and the importance of its unique His-Tyr bond.

scientific article published in April 2009

The effect of protein environment on photoexcitation properties of retinal

scientific article published on 14 February 2012

The identity of the transient proton loading site of the proton-pumping mechanism of cytochrome c oxidase ⬇️

scientific article published on September 8, 2010

The low spin - high spin equilibrium in the S2-state of the water oxidizing enzyme.

scientific article published on 27 February 2018

The protease GtgE from Salmonella exclusively targets inactive Rab GTPases

scientific article published on 3 January 2018

To catalyze or not to catalyze: elucidation of the subtle differences between the hexameric capsules of pyrogallolarene and resorcinarene.

scientific article published on 15 November 2016

Tuning the Protein-Induced Absorption Shifts of Retinal in Engineered Rhodopsin Mimics.

scientific article published on 27 April 2016

Watching a signaling protein function in real time via 100-ps time-resolved Laue crystallography

scientific article

Water-Gated Proton Transfer Dynamics in Respiratory Complex I

scientific article published on 09 July 2020

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