Molecular dynamics simulations on SDF-1alpha: binding with CXCR4 receptor.

  title={Molecular dynamics simulations on SDF-1alpha: binding with CXCR4 receptor.},
  author={Xiaoqin Huang and Jianhua Shen and M. C. Cui and Lingling Shen and Xiaomin Luo and Kun Ling and Gang Pei and Hualiang Jiang and K. A. Chen},
  journal={Biophysical journal},
  volume={84 1},
Insights into the interacting mode of CXCR4 with SDF-1alpha are crucial in understanding the structural and functional characteristics of CXCR4 receptor. In this paper a computational pipeline, integrating protein structure prediction, molecular dynamics simulations, automated molecular docking, and Brownian dynamics simulations were employed to investigate the dynamic and energetic aspects of CXCR4 associating with SDF-1alpha. The entire simulation revealed the surface distribution feature of… CONTINUE READING