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Understanding the Catalytic Mechanism and the Substrate Specificity of an Engineered Gluten Hydrolase by QM/MM Molecular Dynamics and Free Energy Simulations.
Jianzhuang Yao
Haixia Luo
Xia Wang
Published in:
J. Chem. Inf. Model. (2017)
Keyphrases
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molecular dynamics
free energy
molecular dynamics simulations
high performance computing
fixed point
scientific data
belief propagation
protein folding
upper bound
competitive learning
fluid flow
approximate inference
posterior distribution
graphical models
neural network
probability distribution
computer vision