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Results: 1-3 |
Results: 3
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
Authors: Elstner, M Jalkanen, KJ Knapp-Mohammady, M Frauenheim, T Suhai, S
Citation: M. Elstner et al., 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, CHEM PHYS, 263(2-3), 2001, pp. 203-219
DFT studies on helix formation in N-acetyl-(L-alanyl)(n)-N '-methylamide for n=1-20
Authors: Elstner, M Jalkanen, KJ Knapp-Mohammady, M Frauenheim, T Suhai, S
Citation: M. Elstner et al., DFT studies on helix formation in N-acetyl-(L-alanyl)(n)-N '-methylamide for n=1-20, CHEM PHYS, 256(1), 2000, pp. 15-27
L-alanyl-L-alanine in the zwitterionic state: structures determined in thepresence of explicit water molecules and with continuum models using density functional theory
Authors: Knapp-Mohammady, M Jalkanen, KJ Nardi, F Wade, RC Suhai, S
Citation: M. Knapp-mohammady et al., L-alanyl-L-alanine in the zwitterionic state: structures determined in thepresence of explicit water molecules and with continuum models using density functional theory, CHEM PHYS, 240(1-2), 1999, pp. 63-77
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