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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
maximum a posteriori