Python implementation of the restrained electrostatic potential charge model
نویسندگان
چکیده
منابع مشابه
A numerically stable restrained electrostatic potential charge fitting method
Inspired by the idea of charge decomposition in calculation of the dipole preserving and polarization consistent charges (Zhang et al., J. Comput. Chem. 2011, 32, 2127), we have proposed a numerically stable restrained electrostatic potential (ESP)-based charge fitting method for protein. The atomic charge is composed of two parts. The dominant part is fixed to a predefined value (e.g., AMBER c...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2019
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.26035