Ville R. I. Kaila

The paper investigates how electrostatic interactions control conformational changes and proton translocation in Complex I using a combination of experimental and computational methods.

This study shows that buried ion-pairs in artificial proteins reshape folding pathways by introducing kinetic barriers that are overcome by hydrophobic collapse and core packing.

This study identifies a carboxylate switch point in Complex I that mediates proton transfer and long-range PCET, showing its disruption leads to severe neurodegenerative disorders.

This study identifies a low-barrier hydrogen bond as the key to long-range radical transfer in metal-free ribonucleotide reductase.

The paper investigates the long-range energy transduction mechanism in Complex I using simulations and experiments, identifying key redox-triggered coupling sites.

This study characterizes the Mycobacterium smegmatis bd-II terminal oxidase using biochemical and structural methods, revealing a 1 carboxylate shift mechanism for oxygen reduction.

The paper presents an atomic structure of spinach rubisco with a transition-state analogue, revealing protonation dynamics and structural flexibility, suggesting new strategies for enzyme redesign.

This study elucidates the molecular mechanism of redox-coupled sodium pumping in the Rnf complex using cryo-EM, biochemical assays, and simulations.

The paper investigates how substituting chlorophyll d for chlorophyll a at the ChlD1 site in PSII shifts the spectral range beyond far-red light, using quantum mechanical calculations and simulations.

This paper investigates the mechanism of proton release during water oxidation in Photosystem II, identifying key residues and pathways involved in proton transfer and storage.

This study shows that mitochondrial supercomplex formation reduces membrane strain and enhances allosteric crosstalk, with implications for OXPHOS efficiency.

This study investigates the mechanistic principles of hydrogen evolution in the membrane-bound hydrogenase from Pyrococcus furiosus, revealing how redox chemistry and conformational dynamics drive proton reduction and ion transport.

This study uses QM/MM methods with advanced sampling to simulate long-range proton transfer in Complex I, revealing new mechanistic insights into protonation dynamics.

The paper evaluates Zn2+ models in metalloproteins, finding that nonbonded models struggle while dummy-atom models perform best for octahedral coordination.