Paper Citing NAMD - Abstract
Abdali, S.; Jensen, M.O.; Bohr, H.
Energy levels and quantum states of [Leu]enkephalin conformations based on theoretical and experimental investigations
JOURNAL OF PHYSICS-CONDENSED MATTER, 15:S1853-S1860, MAY 14 2003
This paper describes a theoretical and experimental study of [Leu]enkephalin conformations with respect to the quantum estates of the atomic structure of the peptide. Results from vibrational absorption measurements and quantum calculations are used to outline a quantum picture and to assign vibrational modes to the different conformations. The energy landscape of the conformations is reported as a function of a Hamming distance in Ramachandran space. Molecular dynamics simulations reveal a pronounced stability of the so-called single-bend low-energy conformation, which supports the derived quantum picture of this peptide.
