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Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors.

Ying YangJin QinHuanxiang LiuXiaojun Yao
Published in: J. Chem. Inf. Model. (2011)
Keyphrases
  • molecular dynamics
  • free energy
  • molecular dynamics simulations
  • protein folding
  • high performance computing
  • three dimensional
  • upper bound
  • markov random field