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Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38α MAP Kinase.
Ying Yang
Yulin Shen
Huanxiang Liu
Xiaojun Yao
Published in:
J. Chem. Inf. Model. (2011)
Keyphrases
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molecular dynamics
free energy
molecular dynamics simulations
high performance computing
scientific data
fixed point
protein folding
belief propagation
fluid flow
neural network
data analysis
upper bound
model selection
power consumption
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