Concepedia

Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation

Jingyu Zhu, Ke Ke, Lei Xu, Jian Jin

Journal of Molecular Modeling · 2019 · 27 citations · 45 references

DOI

Concepts

References

45

Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 29.8K citations · Full text

, , +18

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 18.8K citations

, , +18

The Amber biomolecular simulation programs

David A. Case, Thomas E. Cheatham, Tom Darden et al. · Journal of Computational Chemistry · 2005 · 9.4K citations · Full text

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell et al. · The Journal of Physical Chemistry · 1993 · 7.9K citations

, , +18

Optimization of parameters for semiempirical methods I. Method

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 7.6K citations

, , +10