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Autor publikacji J. J. Dannenberg
2012
A density functional theory evaluation of hydrophobic solvation: Ne, Ar and Kr in a 50-water cluster - implications for the hydrophobic effect.
Kobko Nadya, Marianski M., Asensio A., Wieczorek Robert, Dannenberg J. J.
2008
Amide I vibrational frequencies of α-helical peptides based upon ONIOM and density functional theory (DFT) studies.
Wieczorek Robert, Dannenberg J. J.
2007
Direct calculation oftranshydrogen-bond 13C-15N 3-bond J-couplings in entire polyalanine α-helices. A density functional theory study.
Salvador Pedro, Wieczorek Robert, Dannenberg J. J.
2005
Enthalpies of hydrogen-bonds in α-helical peptides. An ONIOM DFT/AM1 study.
Wieczorek Robert, Dannenberg J. J.
2005
2004
α-helical peptides are not protonated at the N-terminus in the gas phase.
Wieczorek Robert, Dannenberg J. J.
2004
Calculation of trans-hydrogen-bond 13C-15N three-bond and other scalar J-couplings in cooperative peptide models. A density functional theory study.
Salvador Pedro, Kobko Nadya, Wieczorek Robert, Dannenberg J. J.
2004
Comparison of fully optimized α-and 310-helices with extended β-strands. An ONIOM density functional theory study.
Wieczorek Robert, Dannenberg J. J.
2004
Molecular orbital calculations of water clusters on counterpoise-corrected potential energy surfaces.,.
Wieczorek Robert, Haskamp L., Dannenberg J. J.
2003
H-bonding cooperativity and energetics of α-helix formation of five 17-amino acid peptides.
Wieczorek Robert, Dannenberg J. J.