Tang-Qing Yu, José Alejandre, et al.
Chemical Physics
The structure of liquid N-methylacetamide is examined using a combination of classical and ab initio molecular dynamics. Polymeric hydrogen bonded (N-H⋯OC) chain motifs having complex topologies emerge as the dominant structural features. Interchain associations, reminiscent of β-sheets in proteins, are also evident and may be stabilized by improper (methyl-donated) hydrogen bonds. Both ab initio and classical simulations lead to a consistent picture of local structure, including the presence of close contacts between oxygen and methyl hydrogen atoms. Liquid NMA, therefore, exhibits a surprisingly complex structure, and possesses two clear bonding motifs relevant to the stability of protein secondary structure. © 2005 Elsevier B.V. All rights reserved.
Tang-Qing Yu, José Alejandre, et al.
Chemical Physics
Ryan Keech, Smitha Shetty, et al.
Journal of Applied Physics
Glenn J. Martyna, Bruce G. Elmegreen, et al.
DRC 2015
Andrew Jones, Andrew Thompson, et al.
Physical Review B - CMMP