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Ab Initio and Molecular Mechanics /MM2 and MM3) Calculations of Nonconjugated Positively Charged Nitrogen-Containg Compounds.
Georgia B. McGaughey
Eugene L. Stewart
J. Phillip Bowen
Published in:
J. Comput. Chem. (1995)
Keyphrases
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rms error
experimental data
drug discovery
average error
cross section
molecular structure
machine learning
molecular dynamics
genetic algorithm
information systems
computer assisted
registration errors
protein structure prediction