Computational alanine scanning of the 1:1 human growth hormone–receptor complex

  title={Computational alanine scanning of the 1:1 human growth hormone–receptor complex},
  author={Shuanghong Huo and Irina Massova and Peter A. Kollman},
  journal={Journal of Computational Chemistry},
The MM‐PBSA (Molecular Mechanics–Poisson–Boltzmann surface area) method was applied to the human Growth Hormone (hGH) complexed with its receptor to assess both the validity and the limitations of the computational alanine scanning approach. A 400‐ps dynamical trajectory of the fully solvated complex was simulated at 300 K in a 101 Å×81 Å×107 Å water box using periodic boundary conditions. Long‐range electrostatic interactions were treated with the particle mesh Ewald (PME) summation method… 

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