Concepedia

BUILDER v.2: Improving the chemistry of a de novo design strategy

Diana C. Roe, Irwin D. Kuntz

Journal of Computer-Aided Molecular Design · 1995 · 78 citations · 45 references

DOI

Concepts

References

45

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

The protein data bank: A computer-based archival file for macromolecular structures

F. C. Bernstein, Thomas F. Koetzle, G. J. B. Williams et al. · Journal of Molecular Biology · 1977 · 8.6K citations

, , +14

A solution for the best rotation to relate two sets of vectors

Wolfgang Kabsch · Acta Crystallographica Section A · 1976 · 3.2K citations

, , +8

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

P. J. Goodford · Journal of Medicinal Chemistry · 1985 · 2.6K citations

, , +17

A geometric approach to macromolecule-ligand interactions

Irwin D. Kuntz, Jeffrey M. Blaney, Stuart J. Oatley et al. · Journal of Molecular Biology · 1982 · 2.3K citations

, , +11