Concepedia

In silico design novel (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine derivatives as inhibitors for glycogen synthase kinase 3 based on 3D-QSAR, molecular docking and molecular dynamics simulation

Qingxiu He, Han Chu, Guangping Li, Haiqiong Guo, Yuxuan Wang

Computational Biology and Chemistry · 2020 · 16 citations · 41 references

Concepts

Molecular DockingCombinatorial ChemistryMedicinal ChemistryGlycogen SynthaseBiochemistryMedicineDrug DiscoveryNatural SciencesSilico Design NovelRational Drug DesignPharmacologyMolecular Design

References

41

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

Numerical Analysis, Engineering, Electrostatic Energies +18

A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz et al. · The Journal of Chemical Physics · 1995 · 22.3K citations

Numerical Analysis, Engineering, Particle Method +19

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen · Journal of Computational Physics · 1977 · 21.1K citations

Numerical Analysis, Cartesian Equations, Engineering +11

PLS-regression: a basic tool of chemometrics

Svante Wold, Michael Sjöstróm, Lennart Eriksson · Chemometrics and Intelligent Laboratory Systems · 2001 · 9.3K citations

Chemometrics, Chemometric Method, Regression Analysis +6

Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models

Peter A. Kollman, Irina Massova, Carolina Reyes et al. · Accounts of Chemical Research · 2000 · 4.8K citations