An improved OPLS-AA force field for carbohydrates

  title={An improved OPLS-AA force field for carbohydrates},
  author={D. Kony and Wolfgang Damm and S. Stoll and Wilfred F. van Gunsteren},
  journal={Journal of computational chemistry},
  volume={23 15},
This work describes an improved version of the original OPLS-all atom (OPLS-AA) force field for carbohydrates (Damm et al., J Comp Chem 1997, 18, 1955). The improvement is achieved by applying additional scaling factors for the electrostatic interactions between 1,5- and 1,6-interactions. This new model is tested first for improving the conformational energetics of 1,2-ethanediol, the smallest polyol. With a 1,5-scaling factor of 1.25 the force field calculated relative energies are in… CONTINUE READING