Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

Abstract

The formation of hydrogen-bonds of formamide and “cis”-N-methylformamide in aqueous solution was examined using double zeta HF level Quantum Mechanical Charge Field-Molecular Dynamics (QMCF-MD) simulations. Basic attributes such as structure and dynamics of the solvates and hydrogen-bonds were studied in particular by means of coordination number distributions, mean residence times and radial distribution functions, on which spatial restrictions in the form of planes and cones were applied. Advanced methods of analysis gave detailed information about the sterical environment and the dynamic behavior of strong and weak hydrogen-bonds formed by the residues. The comparison of both molecules over a sampling period of 12 ps provided information on the influence of methylation of the amide function on molecular and hydration properties.