Hydrogen Bond Donors and Acceptors are Generally Depolarized in α-Helices as Revealed by a Molecular Tailoring Approach
H. X. Kondo, A. Kusaka, C. K. Kitakawa, J. Onari, S. Yamanaka, H. Nakamura, Y. Takano
The paper examines H-bond interaction energies in α-helices using DFT calculations and a molecular tailoring approach, finding weaker energies due to depolarization effects.
bioRxiv · Feb 2, 2019Biophysics