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Thermodynamic cycle integration by computer simulation as a tool for obtaining free energy differences in molecular chemistry.
Wilfred F. van Gunsteren
Herman J. C. Berendsen
Published in:
J. Comput. Aided Mol. Des. (1987)
Keyphrases
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computer simulation
free energy
belief propagation
fixed point
upper bound
competitive learning
posterior distribution
statistically significant
approximate inference
three dimensional
graphical models
cross validation
stereo matching
energy minimization