Michaela Knapp‐Mohammady

Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations

Marcus Elstner, K. J. Jalkanen, Michaela Knapp‐Mohammady et al. · Chemical Physics · 2001 · 138 citations

Protein Chemistry, Approximate Scc-dftb, Biochemistry +8

DFT studies on helix formation in N-acetyl-(L-alanyl)n-N′-methylamide for n=1–20

Marcus Elstner, K. J. Jalkanen, Michaela Knapp‐Mohammady et al. · Chemical Physics · 2000 · 100 citations

Biochemistry, Natural Sciences, Conformational Study +4

L-Alanyl-L-alanine in the zwitterionic state: structures determined in the presence of explicit water molecules and with continuum models using density functional theory

Michaela Knapp‐Mohammady, K. J. Jalkanen, F. De Nardi et al. · Chemical Physics · 1999 · 83 citations

Zwitterionic State, Engineering, Physics +9

Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach

K. J. Jalkanen, V. Würtz Jürgensen, Anetta Claussen et al. · International Journal of Quantum Chemistry · 2005 · 73 citations

Molecular Spectroscopy, Engineering, Biochemistry +15

Vibrational analysis of various isotopomers of <scp>L</scp>‐Alanyl‐<scp>L</scp>‐Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity spectra

K. J. Jalkanen, R. M. Nieminen, Michaela Knapp‐Mohammady et al. · International Journal of Quantum Chemistry · 2003 · 60 citations

Vibrational Absorption, Engineering, Organic Chemistry +16