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A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets.
Goutam Mukherjee
Niladri Patra
Poranjyoti Barua
Bhyravabhotla Jayaram
Published in:
J. Comput. Chem. (2011)
Keyphrases
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small number
information retrieval
modeling language
learning scheme
decision trees
modeling framework
molecular interactions