Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments

P.-L. Chau; P. M. Dean

doi:10.1007/bf00125947

journal article Aug 01, 1992

Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments

P.-L. Chau P. M. Dean

Journal of Computer-Aided Molecular Design Vol. 6 No. 4 pp. 407-426 · Springer Science and Business Media LLC

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References

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Chau, P.-L. and Dean, P.M., J. Comput.-Aided Mol. Design, 6 (1992) 385. 10.1007/bf00125945

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Chau, P.-L. and Dean, P.M., J. Comput.-Aided Mol. Design, 6 (1992) 397. 10.1007/bf00125946

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Abraham, R.J., Grant, G.H., Haworth, I.S. and Smith, P.E., J. Comput.-Aided Mol. Design, 5 (1991) 21.

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Energy parameters in polypeptides. VII. Geometric parameters, partial atomic charges, nonbonded interactions, hydrogen bond interactions, and intrinsic torsional potentials for the naturally occurring amino acids

F. A. Momany, R. F. McGuire, A. W. Burgess et al.

The Journal of Physical Chemistry 1975 10.1021/j100589a006

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Giessner-Prettre, C. and Pullman, A., Theor. Chim. Acta, 25 (1972) 83. 10.1007/bf00528261

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Dobosh, P.A., Q.C.P.E., 9 (1968) program number 141.

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Published: Aug 01, 1992
Vol/Issue: 6(4)
Pages: 407-426
License: View

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Cite This Article

P.-L. Chau, P. M. Dean (1992). Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments. Journal of Computer-Aided Molecular Design, 6(4), 407-426. https://doi.org/10.1007/bf00125947

Automated site-directed drug design: An assessment of the transferability of atomic residual charges (CNDO) for molecular fragments

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