Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations

@article{Yu2012ExtensionOT,
  title={Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations},
  author={Wenbo Yu and Xibing He and Kenno Vanommeslaeghe and Alexander D. MacKerell},
  journal={Journal of computational chemistry},
  year={2012},
  volume={33 31},
  pages={2451-68}
}
Presented is an extension of the CHARMM General Force Field (CGenFF) to enable the modeling of sulfonyl-containing compounds. Model compounds containing chemical moieties such as sulfone, sulfonamide, sulfonate, and sulfamate were used as the basis for the parameter optimization. Targeting high-level quantum mechanical and experimental crystal data, the new parameters were optimized in a hierarchical fashion designed to maintain compatibility with the remainder of the CHARMM additive force… CONTINUE READING

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