Fast, efficient generation of high‐quality atomic charges. AM1‐BCC model: II. Parameterization and validation
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Tài liệu tham khảo
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Francl M. M., 2000
(b)Stewart J. J. P.MOPAC 6.0 (SGI version) Quantum Program Chemistry Exchange (QCPE) #455. AM1 atomic charges are the standard population charges produced by default by MOPAC 6.0 and are derived from the Coulson density matrix (see pp.4–8 notes 18 and 20 of the MOPAC 6.0 manual).
Frisch M. J., 1992, Gaussian 92
Frisch M. J., 1995, Gaussian 94
McCammon J. A., 1989, Dynamics of Proteins and Nucleic Acids
Case D. A., 1997
http://www.ccl.net/cca/data/ff_evaluation_suite(accessed 18 November1998).
The CD‐ROM of the Merck Index 12thEdition is commercially available.
The NCI database of ca. 250 000 molecules was downloaded fromhttp://cactus.cit.nih.gov/ncidb/download.html