Erratum: Mixed quantum-classical dynamics of an amide-I vibrational excitation in a protein a-helix [Phys. Rev. B 82, 174308 (2010)]

Freedman, Holly; Martel, Paulo; Cruzeiro, Leonor

http://hdl.handle.net/10400.1/3574

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Authors

Freedman, Holly

Martel, Paulo

Cruzeiro, Leonor

Abstract(s)

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.

URI

http://hdl.handle.net/10400.1/3574

Citation

Freedman, Holly; Martel, Paulo; Cruzeiro, Leonor. Erratum: Mixed quantum-classical dynamics of an amide-I vibrational excitation in a protein a-helix [Phys. Rev. B 82, 174308 (2010)], Physical Review B, 84, 13, 1-2, 2011.