Concepedia

Molecular dynamics simulation of microscopic structure and hydrogen bond network of the pristine and phosphoric acid doped polybenzimidazole

Suhua Zhu, Liuming Yan, Dongfang Zhang, Qingxia Feng

Polymer · 2010 · 57 citations · 55 references

DOI

Concepts

References

55

Canonical dynamics: Equilibrium phase-space distributions

William G. Hoover · Physical review. A, General physics · 1985 · 23.3K citations

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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 · 21.5K citations

, , +11

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text

, , +15

DREIDING: a generic force field for molecular simulations

Stephen L. Mayo, Barry D. Olafson, William A. Goddard · The Journal of Physical Chemistry · 1990 · 6.5K citations

, , +15

Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

Curt M. Breneman, Kenneth B. Wiberg · Journal of Computational Chemistry · 1990 · 4.8K citations

, , +17