Concepedia

Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities

Albrecht Goez, Christoph R. Jacob, Johannes Neugebauer

Computational and Theoretical Chemistry · 2014 · 35 citations · 72 references

DOI

Concepts

References

72

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

Scalable molecular dynamics with NAMD

J. C. Phillips, Rosemary Braun, Wei Wang et al. · Journal of Computational Chemistry · 2005 · 17.4K citations · Full text

, , +17

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

Alexander D. MacKerell, Donald Bashford, M. Bellott et al. · The Journal of Physical Chemistry B · 1998 · 14.5K citations

, , +17

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1997 · 14.4K citations · Full text

, , +3