A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets - researchr publication

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Goutam Mukherjee, Niladri Patra, Poranjyoti Barua, B. Jayaram. A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets. Journal of Computational Chemistry, 32(5):893-907, 2011. [doi]

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