Binding affinities for sulfonamide inhibitors with human thrombin using Monte Carlo simulations with a linear response method.

@article{JonesHertzog1997BindingAF,
  title={Binding affinities for sulfonamide inhibitors with human thrombin using Monte Carlo simulations with a linear response method.},
  author={Deborah K Jones-Hertzog and William L. Jorgensen},
  journal={Journal of medicinal chemistry},
  year={1997},
  volume={40 10},
  pages={1539-49}
}
The binding of sulfonamide inhibitors to human thrombin is examined to evaluate the viability of calculating free energies of binding, deltaGb, utilizing Monte Carlo (MC) statistical mechanics with a linear response approach. Coulombic and van der Waals energy components determined from MC simulations of the bound and unbound inhibitors solvated in water plus a solvent-accessible surface area term, as an index for cavity formation, were correlated with the free energies of binding for the… CONTINUE READING

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