Concepedia

Computational study of bindings of HL9, a nonapeptide fragment of human lysozyme, to HIV-1 fusion protein gp41

Yossa Dwi Hartono, Angelina Noviani Lee, Sylvia Lee‐Huang, Dawei Zhang

Bioorganic & Medicinal Chemistry Letters · 2011 · 20 citations · 21 references

DOI

Concepts

References

21

VMD: Visual molecular dynamics

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

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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 · 4.9K citations

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A point‐charge force field for molecular mechanics simulations of proteins based on condensed‐phase quantum mechanical calculations

Yong Duan, Chun Wu, Shibasish Chowdhury et al. · Journal of Computational Chemistry · 2003 · 4.5K citations

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Analytical molecular surface calculation

Michael L. Connolly · Journal of Applied Crystallography · 1983 · 2.5K citations

, , +17