Concepedia

Influence of the Heme Pocket Conformation on the Structure and Vibrations of the Fe-CO Bond in Myoglobin: A QM/MM Density Functional Study

Carme Rovira, B. Schulze, Markus Eichinger, Jeffrey D. Evanseck, Michele Parrinello

Biophysical Journal · 2001 · 129 citations · 49 references

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Concepts

References

49

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

, , +11

Efficient pseudopotentials for plane-wave calculations

N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 16.1K citations

, , +14

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

Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.7K citations · Full text

, , +15

Comprehensive supramolecular chemistry

Choice Reviews Online · 1997 · 6.5K citations

, , +16