title: All-atom molecular dynamic simulations and relative NMR spectra study of weak C-H...O contacts in amide-water systems.
abstract: Amide-water mixtures are studied by all-atom molecular dynamics (MD) simulations and the relative temperature-dependent NMR experiment. The weak C-H...O contacts are found in the amide-water systems theoretically and experimentally. The statistical results of the average numbers of hydrogen bonds indicate that the methyl groups in amide molecules represent different capabilities in forming the weak C-H...O contacts. The statistics also imply that the C-H...O contacts are more obvious in the amide-rich region than those in the water-rich region. The temperature-dependent NMR spectra are also adopted to investigate the weak C-H...O contacts in the amide-water systems. The relative chemical shifts of the methyl groups are in good agreement with the MD simulations.
authors.affiliation: Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China.
authors.forename: Rong
authors.initials: R
authors.lastname: Zhang
authors.forename: Haoran
authors.initials: H
authors.lastname: Li
authors.forename: Yi
authors.initials: Y
authors.lastname: Lei
authors.forename: Shijun
authors.initials: S
authors.lastname: Han
mesh_terms: D000577:Amides / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D015233:Models, Statistical; D008968:Molecular Conformation; D010100:Oxygen / Q000737:chemistry; D012984:Software; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D000577:Amides; D014867:Water; D002244:Carbon; D006859:Hydrogen; D010100:Oxygen