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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
Article
Article
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
Garrett M. Morris; David S. Goodsell; Robert S. Halliday; Ruth Huey; William E. Hart; Richard K. Belew; Arthur J. Olson · Journal of Computational Chemistry · 1998
A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the...
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El enlace apunta a material asociado, anexos, tablas, datos o página complementaria. No se marca como libro/texto completo.
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LINCS: A linear constraint solver for molecular simulations
Article
Article
LINCS: A linear constraint solver for molecular simulations
Berk Hess; Henk Bekker; Herman J. C. Berendsen; J. G. E. M. Fraaije · Journal of Computational Chemistry · 1997
In this article, we present a new LINear Constraint Solver (LINCS) for molecular simulations with bond constraints. The algorithm is inherently stable, as the constraints themselves are reset instead of derivatives of th...
Idioma English
El enlace apunta a material asociado, anexos, tablas, datos o página complementaria. No se marca como libro/texto completo.
Material complementario
Ver opciones de acceso Bibliographic record
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