Simulation of protein conformational freedom as a function of pH: constant-pH molecular dynamics using implicit titration.

@article{Baptista1997SimulationOP,
  title={Simulation of protein conformational freedom as a function of pH: constant-pH molecular dynamics using implicit titration.},
  author={Ant{\'o}nio M. Baptista and Paulo J. Martel and Steffen B. Petersen},
  journal={Proteins},
  year={1997},
  volume={27 4},
  pages={523-44}
}
Solution pH is a determinant parameter on protein function and stability, and its inclusion in molecular dynamics simulations is attractive for studies at the molecular level. Current molecular dynamics simulations can consider pH only in a very limited way, through a somewhat arbitrary choice of a set of fixed charges on the titrable sites. Conversely, continuum electrostatic methods that explicitly treat pH effects assume a single protein conformation whose choice is not clearly defined. In… CONTINUE READING

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