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How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
Junmei Wang
Piotr Cieplak
Peter A. Kollman
Published in:
J. Comput. Chem. (2000)
Keyphrases
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computational model
probabilistic model
experimental data
formal model
data sets
neural network
knowledge base
multiscale
probability distribution
parameter estimation
fine grained