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Erratum: Mixed quantum-classical dynamics of an amide-I vibrational excitation ...

Freedman, Holly; Martel, Paulo; Cruzeiro, Leonor

In the GROMACS codemodifications, instead of the nanometer unit for the distance that is standard in GROMACS, a unit of 1 °A was previously assumed. This led to dipole-dipole interactions between amide I vibrations at different sites and the interaction energies of the amide I vibration with the protein hydrogen bonds being overestimated, respectively, by three orders and by one order of magnitude.


Binding modes of decavanadate to myosin and inhibition of the actomyosin ATPase...

Tiago, Teresa; Martel, Paulo; Gutiérrez-Merino, Carlos; Aureliano, M.

Decavanadate, a vanadate oligomer, is known to interact with myosin and to inhibit the ATPase activity, but the putative binding sites and the mechanism of inhibition are still to be clarified. We have previously proposed that the decavanadate (V10O28 6−) inhibition of the actin-stimulated myosin ATPase activity is non-competitive towards both actin and ATP. A likely explanation for these results is that V10 bi...


Structure of ß-cinnamomin, a protein toxic to some plant species

Rodrigues, Maria Luisa; Archer, Margarida; Martel, Paulo; Jacquet, Alain; Cravador, A.; Carrondo, Maria A.

Phytophthora and Pythium species are among the most aggressive plant pathogens, as they invade many economically important crops and forest trees. They secrete large amounts of 10 kDa proteins called elicitins that can act as elicitors of plant defence mechanisms. These proteins may also induce a hypersensitive response (HR) including plant cell necrosis, with different levels of toxicity depending on their pI....


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